bis[[3-(oxiran-2-ylmethoxy)phenyl]methyl] propanedioate;1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;2-[[2,6-bis(oxiran-2-ylmethyl)phenoxy]methyl]oxirane;2-[[4-[bis[4-(oxiran-2-ylmethyl)phenyl]methyl]phenyl]methyl]oxirane;bis(oxiran-2-ylmethyl) propanedioate;1-[3-[3-[3-(2-hydroxy-3-sulfanylpropoxy)propoxy]-2-[3-(2-hydroxy-3-sulfanylpropoxy)propoxymethyl]-2-methylpropoxy]propoxy]-3-sulfanylpropan-2-ol;2-[[3-(oxiran-2-ylmethyl)-2-prop-2-enoxyphenyl]methyl]oxirane

C152H192O40S3 — CID 162079465

IUPACbis[[3-(oxiran-2-ylmethoxy)phenyl]methyl] propanedioate;1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;2-[[2,6-bis(oxiran-2-ylmethyl)phenoxy]methyl]oxirane;2-[[4-[bis[4-(oxiran-2-ylmethyl)phenyl]methyl]phenyl]methyl]oxirane;bis(oxiran-2-ylmethyl) propanedioate;1-[3-[3-[3-(2-hydroxy-3-sulfanylpropoxy)propoxy]-2-[3-(2-hydroxy-3-sulfanylpropoxy)propoxymethyl]-2-methylpropoxy]propoxy]-3-sulfanylpropan-2-ol;2-[[3-(oxiran-2-ylmethyl)-2-prop-2-enoxyphenyl]methyl]oxirane
SMILESC=CCOc1c(CC2CO2)cccc1CC1CO1.CC(C)(c1ccc(OCC(O)COc2ccc(C(C)(C)c3ccc(OCC4CO4)cc3)cc2)cc1)c1ccc(OCC2CO2)cc1.CC(COCCCOCC(O)CS)(COCCCOCC(O)CS)COCCCOCC(O)CS.O=C(CC(=O)OCC1CO1)OCC1CO1.O=C(CC(=O)OCc1cccc(OCC2CO2)c1)OCc1cccc(OCC2CO2)c1.c1cc(C(c2ccc(CC3CO3)cc2)c2ccc(CC3CO3)cc2)ccc1CC1CO1.c1cc(CC2CO2)c(OCC2CO2)c(CC2CO2)c1
InChIInChI=1S/C39H44O7.C28H28O3.C23H48O9S3.C23H24O8.C15H18O4.C15H18O3.C9H12O6/c1-38(2,29-9-17-34(18-10-29)43-23-36-25-45-36)27-5-13-32(14-6-27)41-21-31(40)22-42-33-15-7-28(8-16-33)39(3,4)30-11-19-35(20-12-30)44-24-37-26-46-37;1-7-22(8-2-19(1)13-25-16-29-25)28(23-9-3-20(4-10-23)14-26-17-30-26)24-11-5-21(6-12-24)15-27-18-31-27;1-23(17-30-8-2-5-27-11-20(24)14-33,18-31-9-3-6-28-12-21(25)15-34)19-32-10-4-7-29-13-22(26)16-35;24-22(30-10-16-3-1-5-18(7-16)26-12-20-14-28-20)9-23(25)31-11-17-4-2-6-19(8-17)27-13-21-15-29-21;1-2-10(4-12-6-16-12)15(19-9-14-8-18-14)11(3-1)5-13-7-17-13;1-2-6-16-15-11(7-13-9-17-13)4-3-5-12(15)8-14-10-18-14;10-8(14-4-6-2-12-6)1-9(11)15-5-7-3-13-7/h5-20,31,36-37,40H,21-26H2,1-4H3;1-12,25-28H,13-18H2;20-22,24-26,33-35H,2-19H2,1H3;1-8,20-21H,9-15H2;1-3,12-14H,4-9H2;2-5,13-14H,1,6-10H2;6-7H,1-5H2
InChIKeyZCDKHETYLQWBEO-UHFFFAOYSA-N
MW2755.37 g/mol
LogP17.70
Rot. Bonds84

About bis[[3-(oxiran-2-ylmethoxy)phenyl]methyl] propanedioate;1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;2-[[2,6-bis(oxiran-2-ylmethyl)phenoxy]methyl]oxirane;2-[[4-[bis[4-(oxiran-2-ylmethyl)phenyl]methyl]phenyl]methyl]oxirane;bis(oxiran-2-ylmethyl) propanedioate;1-[3-[3-[3-(2-hydroxy-3-sulfanylpropoxy)propoxy]-2-[3-(2-hydroxy-3-sulfanylpropoxy)propoxymethyl]-2-methylpropoxy]propoxy]-3-sulfanylpropan-2-ol;2-[[3-(oxiran-2-ylmethyl)-2-prop-2-enoxyphenyl]methyl]oxirane

bis[[3-(oxiran-2-ylmethoxy)phenyl]methyl] propanedioate;1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;2-[[2,6-bis(oxiran-2-ylmethyl)phenoxy]methyl]oxirane;2-[[4-[bis[4-(oxiran-2-ylmethyl)phenyl]methyl]phenyl]methyl]oxirane;bis(oxiran-2-ylmethyl) propanedioate;1-[3-[3-[3-(2-hydroxy-3-sulfanylpropoxy)propoxy]-2-[3-(2-hydroxy-3-sulfanylpropoxy)propoxymethyl]-2-methylpropoxy]propoxy]-3-sulfanylpropan-2-ol;2-[[3-(oxiran-2-ylmethyl)-2-prop-2-enoxyphenyl]methyl]oxirane (PubChem CID 162079465) has the molecular formula C152H192O40S3 and a molecular weight of 2755.37 g/mol. Its IUPAC name is bis[[3-(oxiran-2-ylmethoxy)phenyl]methyl] propanedioate;1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;2-[[2,6-bis(oxiran-2-ylmethyl)phenoxy]methyl]oxirane;2-[[4-[bis[4-(oxiran-2-ylmethyl)phenyl]methyl]phenyl]methyl]oxirane;bis(oxiran-2-ylmethyl) propanedioate;1-[3-[3-[3-(2-hydroxy-3-sulfanylpropoxy)propoxy]-2-[3-(2-hydroxy-3-sulfanylpropoxy)propoxymethyl]-2-methylpropoxy]propoxy]-3-sulfanylpropan-2-ol;2-[[3-(oxiran-2-ylmethyl)-2-prop-2-enoxyphenyl]methyl]oxirane.

Molecular Properties

Compound Namebis[[3-(oxiran-2-ylmethoxy)phenyl]methyl] propanedioate;1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;2-[[2,6-bis(oxiran-2-ylmethyl)phenoxy]methyl]oxirane;2-[[4-[bis[4-(oxiran-2-ylmethyl)phenyl]methyl]phenyl]methyl]oxirane;bis(oxiran-2-ylmethyl) propanedioate;1-[3-[3-[3-(2-hydroxy-3-sulfanylpropoxy)propoxy]-2-[3-(2-hydroxy-3-sulfanylpropoxy)propoxymethyl]-2-methylpropoxy]propoxy]-3-sulfanylpropan-2-ol;2-[[3-(oxiran-2-ylmethyl)-2-prop-2-enoxyphenyl]methyl]oxirane
PubChem CID162079465
Molecular FormulaC152H192O40S3
Molecular Weight2755.37 g/mol
Exact Mass2753.22
IUPAC Namebis[[3-(oxiran-2-ylmethoxy)phenyl]methyl] propanedioate;1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;2-[[2,6-bis(oxiran-2-ylmethyl)phenoxy]methyl]oxirane;2-[[4-[bis[4-(oxiran-2-ylmethyl)phenyl]methyl]phenyl]methyl]oxirane;bis(oxiran-2-ylmethyl) propanedioate;1-[3-[3-[3-(2-hydroxy-3-sulfanylpropoxy)propoxy]-2-[3-(2-hydroxy-3-sulfanylpropoxy)propoxymethyl]-2-methylpropoxy]propoxy]-3-sulfanylpropan-2-ol;2-[[3-(oxiran-2-ylmethyl)-2-prop-2-enoxyphenyl]methyl]oxirane
SMILESC=CCOc1c(CC2CO2)cccc1CC1CO1.CC(C)(c1ccc(OCC(O)COc2ccc(C(C)(C)c3ccc(OCC4CO4)cc3)cc2)cc1)c1ccc(OCC2CO2)cc1.CC(COCCCOCC(O)CS)(COCCCOCC(O)CS)COCCCOCC(O)CS.O=C(CC(=O)OCC1CO1)OCC1CO1.O=C(CC(=O)OCc1cccc(OCC2CO2)c1)OCc1cccc(OCC2CO2)c1.c1cc(C(c2ccc(CC3CO3)cc2)c2ccc(CC3CO3)cc2)ccc1CC1CO1.c1cc(CC2CO2)c(OCC2CO2)c(CC2CO2)c1
InChIInChI=1S/C39H44O7.C28H28O3.C23H48O9S3.C23H24O8.C15H18O4.C15H18O3.C9H12O6/c1-38(2,29-9-17-34(18-10-29)43-23-36-25-45-36)27-5-13-32(14-6-27)41-21-31(40)22-42-33-15-7-28(8-16-33)39(3,4)30-11-19-35(20-12-30)44-24-37-26-46-37;1-7-22(8-2-19(1)13-25-16-29-25)28(23-9-3-20(4-10-23)14-26-17-30-26)24-11-5-21(6-12-24)15-27-18-31-27;1-23(17-30-8-2-5-27-11-20(24)14-33,18-31-9-3-6-28-12-21(25)15-34)19-32-10-4-7-29-13-22(26)16-35;24-22(30-10-16-3-1-5-18(7-16)26-12-20-14-28-20)9-23(25)31-11-17-4-2-6-19(8-17)27-13-21-15-29-21;1-2-10(4-12-6-16-12)15(19-9-14-8-18-14)11(3-1)5-13-7-17-13;1-2-6-16-15-11(7-13-9-17-13)4-3-5-12(15)8-14-10-18-14;10-8(14-4-6-2-12-6)1-9(11)15-5-7-3-13-7/h5-20,31,36-37,40H,21-26H2,1-4H3;1-12,25-28H,13-18H2;20-22,24-26,33-35H,2-19H2,1H3;1-8,20-21H,9-15H2;1-3,12-14H,4-9H2;2-5,13-14H,1,6-10H2;6-7H,1-5H2
InChIKeyZCDKHETYLQWBEO-UHFFFAOYSA-N
XLogP17.70
TPSA490.76 Ų
H-Bond Donors7
H-Bond Acceptors43
Rotatable Bonds84
Heavy Atoms195
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002755.37
LogP ≤ 517.70
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze bis[[3-(oxiran-2-ylmethoxy)phenyl]methyl] propanedioate;1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;2-[[2,6-bis(oxiran-2-ylmethyl)phenoxy]methyl]oxirane;2-[[4-[bis[4-(oxiran-2-ylmethyl)phenyl]methyl]phenyl]methyl]oxirane;bis(oxiran-2-ylmethyl) propanedioate;1-[3-[3-[3-(2-hydroxy-3-sulfanylpropoxy)propoxy]-2-[3-(2-hydroxy-3-sulfanylpropoxy)propoxymethyl]-2-methylpropoxy]propoxy]-3-sulfanylpropan-2-ol;2-[[3-(oxiran-2-ylmethyl)-2-prop-2-enoxyphenyl]methyl]oxirane with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis[[3-(oxiran-2-ylmethoxy)phenyl]methyl] propanedioate;1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;2-[[2,6-bis(oxiran-2-ylmethyl)phenoxy]methyl]oxirane;2-[[4-[bis[4-(oxiran-2-ylmethyl)phenyl]methyl]phenyl]methyl]oxirane;bis(oxiran-2-ylmethyl) propanedioate;1-[3-[3-[3-(2-hydroxy-3-sulfanylpropoxy)propoxy]-2-[3-(2-hydroxy-3-sulfanylpropoxy)propoxymethyl]-2-methylpropoxy]propoxy]-3-sulfanylpropan-2-ol;2-[[3-(oxiran-2-ylmethyl)-2-prop-2-enoxyphenyl]methyl]oxirane?
The IUPAC name of bis[[3-(oxiran-2-ylmethoxy)phenyl]methyl] propanedioate;1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;2-[[2,6-bis(oxiran-2-ylmethyl)phenoxy]methyl]oxirane;2-[[4-[bis[4-(oxiran-2-ylmethyl)phenyl]methyl]phenyl]methyl]oxirane;bis(oxiran-2-ylmethyl) propanedioate;1-[3-[3-[3-(2-hydroxy-3-sulfanylpropoxy)propoxy]-2-[3-(2-hydroxy-3-sulfanylpropoxy)propoxymethyl]-2-methylpropoxy]propoxy]-3-sulfanylpropan-2-ol;2-[[3-(oxiran-2-ylmethyl)-2-prop-2-enoxyphenyl]methyl]oxirane (CID 162079465) is bis[[3-(oxiran-2-ylmethoxy)phenyl]methyl] propanedioate;1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;2-[[2,6-bis(oxiran-2-ylmethyl)phenoxy]methyl]oxirane;2-[[4-[bis[4-(oxiran-2-ylmethyl)phenyl]methyl]phenyl]methyl]oxirane;bis(oxiran-2-ylmethyl) propanedioate;1-[3-[3-[3-(2-hydroxy-3-sulfanylpropoxy)propoxy]-2-[3-(2-hydroxy-3-sulfanylpropoxy)propoxymethyl]-2-methylpropoxy]propoxy]-3-sulfanylpropan-2-ol;2-[[3-(oxiran-2-ylmethyl)-2-prop-2-enoxyphenyl]methyl]oxirane.
What is the SMILES notation for bis[[3-(oxiran-2-ylmethoxy)phenyl]methyl] propanedioate;1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;2-[[2,6-bis(oxiran-2-ylmethyl)phenoxy]methyl]oxirane;2-[[4-[bis[4-(oxiran-2-ylmethyl)phenyl]methyl]phenyl]methyl]oxirane;bis(oxiran-2-ylmethyl) propanedioate;1-[3-[3-[3-(2-hydroxy-3-sulfanylpropoxy)propoxy]-2-[3-(2-hydroxy-3-sulfanylpropoxy)propoxymethyl]-2-methylpropoxy]propoxy]-3-sulfanylpropan-2-ol;2-[[3-(oxiran-2-ylmethyl)-2-prop-2-enoxyphenyl]methyl]oxirane?
The canonical SMILES for bis[[3-(oxiran-2-ylmethoxy)phenyl]methyl] propanedioate;1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;2-[[2,6-bis(oxiran-2-ylmethyl)phenoxy]methyl]oxirane;2-[[4-[bis[4-(oxiran-2-ylmethyl)phenyl]methyl]phenyl]methyl]oxirane;bis(oxiran-2-ylmethyl) propanedioate;1-[3-[3-[3-(2-hydroxy-3-sulfanylpropoxy)propoxy]-2-[3-(2-hydroxy-3-sulfanylpropoxy)propoxymethyl]-2-methylpropoxy]propoxy]-3-sulfanylpropan-2-ol;2-[[3-(oxiran-2-ylmethyl)-2-prop-2-enoxyphenyl]methyl]oxirane is C=CCOc1c(CC2CO2)cccc1CC1CO1.CC(C)(c1ccc(OCC(O)COc2ccc(C(C)(C)c3ccc(OCC4CO4)cc3)cc2)cc1)c1ccc(OCC2CO2)cc1.CC(COCCCOCC(O)CS)(COCCCOCC(O)CS)COCCCOCC(O)CS.O=C(CC(=O)OCC1CO1)OCC1CO1.O=C(CC(=O)OCc1cccc(OCC2CO2)c1)OCc1cccc(OCC2CO2)c1.c1cc(C(c2ccc(CC3CO3)cc2)c2ccc(CC3CO3)cc2)ccc1CC1CO1.c1cc(CC2CO2)c(OCC2CO2)c(CC2CO2)c1.
What is the InChIKey of bis[[3-(oxiran-2-ylmethoxy)phenyl]methyl] propanedioate;1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;2-[[2,6-bis(oxiran-2-ylmethyl)phenoxy]methyl]oxirane;2-[[4-[bis[4-(oxiran-2-ylmethyl)phenyl]methyl]phenyl]methyl]oxirane;bis(oxiran-2-ylmethyl) propanedioate;1-[3-[3-[3-(2-hydroxy-3-sulfanylpropoxy)propoxy]-2-[3-(2-hydroxy-3-sulfanylpropoxy)propoxymethyl]-2-methylpropoxy]propoxy]-3-sulfanylpropan-2-ol;2-[[3-(oxiran-2-ylmethyl)-2-prop-2-enoxyphenyl]methyl]oxirane?
The InChIKey is ZCDKHETYLQWBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44O7.C28H28O3.C23H48O9S3.C23H24O8.C15H18O4.C15H18O3.C9H12O6/c1-38(2,29-9-17-34(18-10-29)43-23-36-25-45-36)27-5-13-32(14-6-27)41-21-31(40)22-42-33-15-7-28(8-16-33)39(3,4)30-11-19-35(20-12-30)44-24-37-26-46-37;1-7-22(8-2-19(1)13-25-16-29-25)28(23-9-3-20(4-10-23)14-26-17-30-26)24-11-5-21(6-12-24)15-27-18-31-27;1-23(17-30-8-2-5-27-11-20(24)14-33,18-31-9-3-6-28-12-21(25)15-34)19-32-10-4-7-29-13-22(26)16-35;24-22(30-10-16-3-1-5-18(7-16)26-12-20-14-28-20)9-23(25)31-11-17-4-2-6-19(8-17)27-13-21-15-29-21;1-2-10(4-12-6-16-12)15(19-9-14-8-18-14)11(3-1)5-13-7-17-13;1-2-6-16-15-11(7-13-9-17-13)4-3-5-12(15)8-14-10-18-14;10-8(14-4-6-2-12-6)1-9(11)15-5-7-3-13-7/h5-20,31,36-37,40H,21-26H2,1-4H3;1-12,25-28H,13-18H2;20-22,24-26,33-35H,2-19H2,1H3;1-8,20-21H,9-15H2;1-3,12-14H,4-9H2;2-5,13-14H,1,6-10H2;6-7H,1-5H2.
What are the key properties of bis[[3-(oxiran-2-ylmethoxy)phenyl]methyl] propanedioate;1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;2-[[2,6-bis(oxiran-2-ylmethyl)phenoxy]methyl]oxirane;2-[[4-[bis[4-(oxiran-2-ylmethyl)phenyl]methyl]phenyl]methyl]oxirane;bis(oxiran-2-ylmethyl) propanedioate;1-[3-[3-[3-(2-hydroxy-3-sulfanylpropoxy)propoxy]-2-[3-(2-hydroxy-3-sulfanylpropoxy)propoxymethyl]-2-methylpropoxy]propoxy]-3-sulfanylpropan-2-ol;2-[[3-(oxiran-2-ylmethyl)-2-prop-2-enoxyphenyl]methyl]oxirane?
bis[[3-(oxiran-2-ylmethoxy)phenyl]methyl] propanedioate;1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;2-[[2,6-bis(oxiran-2-ylmethyl)phenoxy]methyl]oxirane;2-[[4-[bis[4-(oxiran-2-ylmethyl)phenyl]methyl]phenyl]methyl]oxirane;bis(oxiran-2-ylmethyl) propanedioate;1-[3-[3-[3-(2-hydroxy-3-sulfanylpropoxy)propoxy]-2-[3-(2-hydroxy-3-sulfanylpropoxy)propoxymethyl]-2-methylpropoxy]propoxy]-3-sulfanylpropan-2-ol;2-[[3-(oxiran-2-ylmethyl)-2-prop-2-enoxyphenyl]methyl]oxirane has a molecular weight of 2755.37 g/mol, XLogP of 17.70, 84 rotatable bonds, 7 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[3-(oxiran-2-ylmethoxy)phenyl]methyl] propanedioate;1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;2-[[2,6-bis(oxiran-2-ylmethyl)phenoxy]methyl]oxirane;2-[[4-[bis[4-(oxiran-2-ylmethyl)phenyl]methyl]phenyl]methyl]oxirane;bis(oxiran-2-ylmethyl) propanedioate;1-[3-[3-[3-(2-hydroxy-3-sulfanylpropoxy)propoxy]-2-[3-(2-hydroxy-3-sulfanylpropoxy)propoxymethyl]-2-methylpropoxy]propoxy]-3-sulfanylpropan-2-ol;2-[[3-(oxiran-2-ylmethyl)-2-prop-2-enoxyphenyl]methyl]oxirane is sourced from PubChem (CID 162079465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).