2-[[2-methoxy-5-[4-methoxy-3-(oxiran-2-ylmethyl)phenyl]sulfonylphenyl]methyl]oxirane;1-methoxy-4-(4-methoxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylbenzene

C40H44O10S2 — CID 87904811

IUPAC2-[[2-methoxy-5-[4-methoxy-3-(oxiran-2-ylmethyl)phenyl]sulfonylphenyl]methyl]oxirane;1-methoxy-4-(4-methoxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylbenzene
SMILESC=CCc1cc(S(=O)(=O)c2ccc(OC)c(CC=C)c2)ccc1OC.COc1ccc(S(=O)(=O)c2ccc(OC)c(CC3CO3)c2)cc1CC1CO1
InChIInChI=1S/C20H22O6S.C20H22O4S/c1-23-19-5-3-17(9-13(19)7-15-11-25-15)27(21,22)18-4-6-20(24-2)14(10-18)8-16-12-26-16;1-5-7-15-13-17(9-11-19(15)23-3)25(21,22)18-10-12-20(24-4)16(14-18)8-6-2/h3-6,9-10,15-16H,7-8,11-12H2,1-2H3;5-6,9-14H,1-2,7-8H2,3-4H3
InChIKeyLHULPPPZLJICJZ-UHFFFAOYSA-N
MW748.92 g/mol
LogP6.41
Rot. Bonds16

About 2-[[2-methoxy-5-[4-methoxy-3-(oxiran-2-ylmethyl)phenyl]sulfonylphenyl]methyl]oxirane;1-methoxy-4-(4-methoxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylbenzene

2-[[2-methoxy-5-[4-methoxy-3-(oxiran-2-ylmethyl)phenyl]sulfonylphenyl]methyl]oxirane;1-methoxy-4-(4-methoxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylbenzene (PubChem CID 87904811) has the molecular formula C40H44O10S2 and a molecular weight of 748.92 g/mol. Its IUPAC name is 2-[[2-methoxy-5-[4-methoxy-3-(oxiran-2-ylmethyl)phenyl]sulfonylphenyl]methyl]oxirane;1-methoxy-4-(4-methoxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylbenzene.

Molecular Properties

Compound Name2-[[2-methoxy-5-[4-methoxy-3-(oxiran-2-ylmethyl)phenyl]sulfonylphenyl]methyl]oxirane;1-methoxy-4-(4-methoxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylbenzene
PubChem CID87904811
Molecular FormulaC40H44O10S2
Molecular Weight748.92 g/mol
Exact Mass748.24
IUPAC Name2-[[2-methoxy-5-[4-methoxy-3-(oxiran-2-ylmethyl)phenyl]sulfonylphenyl]methyl]oxirane;1-methoxy-4-(4-methoxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylbenzene
SMILESC=CCc1cc(S(=O)(=O)c2ccc(OC)c(CC=C)c2)ccc1OC.COc1ccc(S(=O)(=O)c2ccc(OC)c(CC3CO3)c2)cc1CC1CO1
InChIInChI=1S/C20H22O6S.C20H22O4S/c1-23-19-5-3-17(9-13(19)7-15-11-25-15)27(21,22)18-4-6-20(24-2)14(10-18)8-16-12-26-16;1-5-7-15-13-17(9-11-19(15)23-3)25(21,22)18-10-12-20(24-4)16(14-18)8-6-2/h3-6,9-10,15-16H,7-8,11-12H2,1-2H3;5-6,9-14H,1-2,7-8H2,3-4H3
InChIKeyLHULPPPZLJICJZ-UHFFFAOYSA-N
XLogP6.41
TPSA130.26 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.92
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[[2-methoxy-5-[4-methoxy-3-(oxiran-2-ylmethyl)phenyl]sulfonylphenyl]methyl]oxirane;1-methoxy-4-(4-methoxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylbenzene with MolForge

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Related Compounds

1-propan-2-yloxy-4-(4-propan-2-yloxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylbenzene
CID 135024891
4-[3,4-bis(prop-2-enyl)phenyl]sulfonyl-1,2-bis(prop-2-enyl)benzene
CID 67686702
1-methoxy-4-(methoxymethyl)-2-prop-2-enylbenzene
CID 59727862
2-[(5-chloro-2-prop-2-enoxyphenyl)methyl]oxirane
CID 177441879
2-[(5-bromo-2-prop-2-enoxyphenyl)methyl]oxirane
CID 177437623
1-methoxy-4-(4-methoxy-3-prop-2-enylphenoxy)-2-prop-2-enylbenzene
CID 144777892
2-[[3-[3-(oxiran-2-ylmethyl)-2-prop-2-enylphenoxy]-2-prop-2-enylphenyl]methyl]oxirane
CID 23343467
1-[4-(4-methoxyphenyl)sulfonylphenoxy]-4-[4-[4-[4-[4-(4-methylphenyl)phenoxy]phenyl]sulfonylphenoxy]-3-[(E)-prop-1-enyl]phenyl]sulfonyl-2-prop-2-enylbenzene
CID 176631819
1-methoxy-4-[2-(4-methoxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylbenzene
CID 19042683
4-(4-hydroxyphenyl)sulfonyl-2-prop-2-enylphenol
CID 14121742
2-[(2-methoxy-6-prop-2-enoxyphenyl)methyl]oxirane
CID 177394932
2-[(3,4,5-trimethoxyphenyl)methyl]oxirane
CID 12052944

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methoxy-5-[4-methoxy-3-(oxiran-2-ylmethyl)phenyl]sulfonylphenyl]methyl]oxirane;1-methoxy-4-(4-methoxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylbenzene?
The IUPAC name of 2-[[2-methoxy-5-[4-methoxy-3-(oxiran-2-ylmethyl)phenyl]sulfonylphenyl]methyl]oxirane;1-methoxy-4-(4-methoxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylbenzene (CID 87904811) is 2-[[2-methoxy-5-[4-methoxy-3-(oxiran-2-ylmethyl)phenyl]sulfonylphenyl]methyl]oxirane;1-methoxy-4-(4-methoxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylbenzene.
What is the SMILES notation for 2-[[2-methoxy-5-[4-methoxy-3-(oxiran-2-ylmethyl)phenyl]sulfonylphenyl]methyl]oxirane;1-methoxy-4-(4-methoxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylbenzene?
The canonical SMILES for 2-[[2-methoxy-5-[4-methoxy-3-(oxiran-2-ylmethyl)phenyl]sulfonylphenyl]methyl]oxirane;1-methoxy-4-(4-methoxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylbenzene is C=CCc1cc(S(=O)(=O)c2ccc(OC)c(CC=C)c2)ccc1OC.COc1ccc(S(=O)(=O)c2ccc(OC)c(CC3CO3)c2)cc1CC1CO1.
What is the InChIKey of 2-[[2-methoxy-5-[4-methoxy-3-(oxiran-2-ylmethyl)phenyl]sulfonylphenyl]methyl]oxirane;1-methoxy-4-(4-methoxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylbenzene?
The InChIKey is LHULPPPZLJICJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O6S.C20H22O4S/c1-23-19-5-3-17(9-13(19)7-15-11-25-15)27(21,22)18-4-6-20(24-2)14(10-18)8-16-12-26-16;1-5-7-15-13-17(9-11-19(15)23-3)25(21,22)18-10-12-20(24-4)16(14-18)8-6-2/h3-6,9-10,15-16H,7-8,11-12H2,1-2H3;5-6,9-14H,1-2,7-8H2,3-4H3.
What are the key properties of 2-[[2-methoxy-5-[4-methoxy-3-(oxiran-2-ylmethyl)phenyl]sulfonylphenyl]methyl]oxirane;1-methoxy-4-(4-methoxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylbenzene?
2-[[2-methoxy-5-[4-methoxy-3-(oxiran-2-ylmethyl)phenyl]sulfonylphenyl]methyl]oxirane;1-methoxy-4-(4-methoxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylbenzene has a molecular weight of 748.92 g/mol, XLogP of 6.41, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methoxy-5-[4-methoxy-3-(oxiran-2-ylmethyl)phenyl]sulfonylphenyl]methyl]oxirane;1-methoxy-4-(4-methoxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylbenzene is sourced from PubChem (CID 87904811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).