1-O,2-O-bis[7-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-7-oxoheptyl] 3-O,4-O-bis[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexyl] butane-1,2,3,4-tetracarboxylate;bis[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate

C96H144O31 — CID 158416266

IUPAC1-O,2-O-bis[7-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-7-oxoheptyl] 3-O,4-O-bis[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexyl] butane-1,2,3,4-tetracarboxylate;bis[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
SMILESO=C(CCCCCCOC(=O)CC(C(=O)OCCCCCCC(=O)OCC1CCC2OC2C1)C(CC(=O)OCCCCCC(=O)OCC1CCC2OC2C1)C(=O)OCCCCCC(=O)OCC1CCC2OC2C1)OCC1CCC2OC2C1.O=C(CCCCCOC(=O)C1CC2OC2CC1C(=O)OCCCCCC(=O)OCC1CCC2OC2C1)OCC1CCC2OC2C1
InChIInChI=1S/C62H94O20.C34H50O11/c63-55(75-37-41-19-23-47-51(31-41)79-47)15-7-1-3-11-27-71-59(67)35-45(61(69)73-29-12-4-2-8-16-56(64)76-38-42-20-24-48-52(32-42)80-48)46(62(70)74-30-14-6-10-18-58(66)78-40-44-22-26-50-54(34-44)82-50)36-60(68)72-28-13-5-9-17-57(65)77-39-43-21-25-49-53(33-43)81-49;35-31(41-19-21-9-11-25-27(15-21)43-25)7-3-1-5-13-39-33(37)23-17-29-30(45-29)18-24(23)34(38)40-14-6-2-4-8-32(36)42-20-22-10-12-26-28(16-22)44-26/h41-54H,1-40H2;21-30H,1-20H2
InChIKeyGZXWJZPBBABGLU-UHFFFAOYSA-N
MW1794.18 g/mol
LogP12.85
Rot. Bonds59

About 1-O,2-O-bis[7-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-7-oxoheptyl] 3-O,4-O-bis[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexyl] butane-1,2,3,4-tetracarboxylate;bis[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate

1-O,2-O-bis[7-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-7-oxoheptyl] 3-O,4-O-bis[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexyl] butane-1,2,3,4-tetracarboxylate;bis[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate (PubChem CID 158416266) has the molecular formula C96H144O31 and a molecular weight of 1794.18 g/mol. Its IUPAC name is 1-O,2-O-bis[7-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-7-oxoheptyl] 3-O,4-O-bis[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexyl] butane-1,2,3,4-tetracarboxylate;bis[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate.

Molecular Properties

Compound Name1-O,2-O-bis[7-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-7-oxoheptyl] 3-O,4-O-bis[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexyl] butane-1,2,3,4-tetracarboxylate;bis[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
PubChem CID158416266
Molecular FormulaC96H144O31
Molecular Weight1794.18 g/mol
Exact Mass1792.97
IUPAC Name1-O,2-O-bis[7-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-7-oxoheptyl] 3-O,4-O-bis[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexyl] butane-1,2,3,4-tetracarboxylate;bis[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
SMILESO=C(CCCCCCOC(=O)CC(C(=O)OCCCCCCC(=O)OCC1CCC2OC2C1)C(CC(=O)OCCCCCC(=O)OCC1CCC2OC2C1)C(=O)OCCCCCC(=O)OCC1CCC2OC2C1)OCC1CCC2OC2C1.O=C(CCCCCOC(=O)C1CC2OC2CC1C(=O)OCCCCCC(=O)OCC1CCC2OC2C1)OCC1CCC2OC2C1
InChIInChI=1S/C62H94O20.C34H50O11/c63-55(75-37-41-19-23-47-51(31-41)79-47)15-7-1-3-11-27-71-59(67)35-45(61(69)73-29-12-4-2-8-16-56(64)76-38-42-20-24-48-52(32-42)80-48)46(62(70)74-30-14-6-10-18-58(66)78-40-44-22-26-50-54(34-44)82-50)36-60(68)72-28-13-5-9-17-57(65)77-39-43-21-25-49-53(33-43)81-49;35-31(41-19-21-9-11-25-27(15-21)43-25)7-3-1-5-13-39-33(37)23-17-29-30(45-29)18-24(23)34(38)40-14-6-2-4-8-32(36)42-20-22-10-12-26-28(16-22)44-26/h41-54H,1-40H2;21-30H,1-20H2
InChIKeyGZXWJZPBBABGLU-UHFFFAOYSA-N
XLogP12.85
TPSA403.31 Ų
H-Bond Donors
H-Bond Acceptors31
Rotatable Bonds59
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001794.18
LogP ≤ 512.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-O,2-O-bis[7-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-7-oxoheptyl] 3-O,4-O-bis[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexyl] butane-1,2,3,4-tetracarboxylate;bis[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate with MolForge

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Related Compounds

2-O-[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexyl] 4-O-(6-oxabicyclo[3.1.1]heptan-3-ylmethyl) 1-O,3-O-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) butane-1,2,3,4-tetracarboxylate
CID 167292587
[6-[6-[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 91885257
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-[4-[7-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-7-oxoheptanoyl]-7-oxabicyclo[4.1.0]heptan-3-yl]-7-oxoheptanoate
CID 160970130
1-O-[[(1R,3R,6R)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl] 6-O-[[(1R,3S,6R)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl] hexanedioate
CID 98097153
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)pentanoate
CID 21305749
5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-5-oxopentanoic acid
CID 154286956
tetrakis[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-oxoethyl] pentane-1,2,3,5-tetracarboxylate
CID 140922087
bis[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl] hexanedioate
CID 142748785
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 3-(7-oxabicyclo[4.1.0]heptan-3-yl)propanoate
CID 59936733
bis[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-oxoethyl] 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate;bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) carbonate;bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) hexanedioate;methane;(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate;[4-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxymethyl)cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxycarbonyloxymethyl)cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptan-3-ylmethyl carbonate;7-oxabicyclo[4.1.0]heptan-3-ylmethoxycarbonyloxymethyl 7-oxabicyclo[4.1.0]heptan-3-ylmethyl carbonate;[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 159269383
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-hydroxyacetate
CID 59330504
6-O-(2-ethyl-5-methylhexyl) 1-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) hexanedioate
CID 154981056

Frequently Asked Questions

What is the IUPAC name of 1-O,2-O-bis[7-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-7-oxoheptyl] 3-O,4-O-bis[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexyl] butane-1,2,3,4-tetracarboxylate;bis[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate?
The IUPAC name of 1-O,2-O-bis[7-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-7-oxoheptyl] 3-O,4-O-bis[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexyl] butane-1,2,3,4-tetracarboxylate;bis[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate (CID 158416266) is 1-O,2-O-bis[7-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-7-oxoheptyl] 3-O,4-O-bis[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexyl] butane-1,2,3,4-tetracarboxylate;bis[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate.
What is the SMILES notation for 1-O,2-O-bis[7-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-7-oxoheptyl] 3-O,4-O-bis[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexyl] butane-1,2,3,4-tetracarboxylate;bis[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate?
The canonical SMILES for 1-O,2-O-bis[7-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-7-oxoheptyl] 3-O,4-O-bis[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexyl] butane-1,2,3,4-tetracarboxylate;bis[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate is O=C(CCCCCCOC(=O)CC(C(=O)OCCCCCCC(=O)OCC1CCC2OC2C1)C(CC(=O)OCCCCCC(=O)OCC1CCC2OC2C1)C(=O)OCCCCCC(=O)OCC1CCC2OC2C1)OCC1CCC2OC2C1.O=C(CCCCCOC(=O)C1CC2OC2CC1C(=O)OCCCCCC(=O)OCC1CCC2OC2C1)OCC1CCC2OC2C1.
What is the InChIKey of 1-O,2-O-bis[7-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-7-oxoheptyl] 3-O,4-O-bis[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexyl] butane-1,2,3,4-tetracarboxylate;bis[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate?
The InChIKey is GZXWJZPBBABGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H94O20.C34H50O11/c63-55(75-37-41-19-23-47-51(31-41)79-47)15-7-1-3-11-27-71-59(67)35-45(61(69)73-29-12-4-2-8-16-56(64)76-38-42-20-24-48-52(32-42)80-48)46(62(70)74-30-14-6-10-18-58(66)78-40-44-22-26-50-54(34-44)82-50)36-60(68)72-28-13-5-9-17-57(65)77-39-43-21-25-49-53(33-43)81-49;35-31(41-19-21-9-11-25-27(15-21)43-25)7-3-1-5-13-39-33(37)23-17-29-30(45-29)18-24(23)34(38)40-14-6-2-4-8-32(36)42-20-22-10-12-26-28(16-22)44-26/h41-54H,1-40H2;21-30H,1-20H2.
What are the key properties of 1-O,2-O-bis[7-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-7-oxoheptyl] 3-O,4-O-bis[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexyl] butane-1,2,3,4-tetracarboxylate;bis[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate?
1-O,2-O-bis[7-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-7-oxoheptyl] 3-O,4-O-bis[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexyl] butane-1,2,3,4-tetracarboxylate;bis[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate has a molecular weight of 1794.18 g/mol, XLogP of 12.85, 59 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,2-O-bis[7-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-7-oxoheptyl] 3-O,4-O-bis[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexyl] butane-1,2,3,4-tetracarboxylate;bis[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate is sourced from PubChem (CID 158416266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).