[(3R,3aS,6S,6aS)-6-[4-[4-(4-pentylcyclohexyl)phenyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate

C38H44O6 — CID 67687417

IUPAC[(3R,3aS,6S,6aS)-6-[4-[4-(4-pentylcyclohexyl)phenyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
SMILESCCCCCC1CCC(c2ccc(-c3ccc(C(=O)O[C@H]4CO[C@@H]5[C@H]4OC[C@H]5OC(=O)c4ccc(C)cc4)cc3)cc2)CC1
InChIInChI=1S/C38H44O6/c1-3-4-5-6-26-9-13-27(14-10-26)28-15-17-29(18-16-28)30-19-21-32(22-20-30)38(40)44-34-24-42-35-33(23-41-36(34)35)43-37(39)31-11-7-25(2)8-12-31/h7-8,11-12,15-22,26-27,33-36H,3-6,9-10,13-14,23-24H2,1-2H3/t26?,27?,33-,34+,35+,36+/m1/s1
InChIKeyPNIOJQLDSDDEKD-ORVGAPNQSA-N
MW596.76 g/mol
LogP8.06
Rot. Bonds10

About [(3R,3aS,6S,6aS)-6-[4-[4-(4-pentylcyclohexyl)phenyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate

[(3R,3aS,6S,6aS)-6-[4-[4-(4-pentylcyclohexyl)phenyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate (PubChem CID 67687417) has the molecular formula C38H44O6 and a molecular weight of 596.76 g/mol. Its IUPAC name is [(3R,3aS,6S,6aS)-6-[4-[4-(4-pentylcyclohexyl)phenyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[(3R,3aS,6S,6aS)-6-[4-[4-(4-pentylcyclohexyl)phenyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
PubChem CID67687417
Molecular FormulaC38H44O6
Molecular Weight596.76 g/mol
Exact Mass596.31
IUPAC Name[(3R,3aS,6S,6aS)-6-[4-[4-(4-pentylcyclohexyl)phenyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
SMILESCCCCCC1CCC(c2ccc(-c3ccc(C(=O)O[C@H]4CO[C@@H]5[C@H]4OC[C@H]5OC(=O)c4ccc(C)cc4)cc3)cc2)CC1
InChIInChI=1S/C38H44O6/c1-3-4-5-6-26-9-13-27(14-10-26)28-15-17-29(18-16-28)30-19-21-32(22-20-30)38(40)44-34-24-42-35-33(23-41-36(34)35)43-37(39)31-11-7-25(2)8-12-31/h7-8,11-12,15-22,26-27,33-36H,3-6,9-10,13-14,23-24H2,1-2H3/t26?,27?,33-,34+,35+,36+/m1/s1
InChIKeyPNIOJQLDSDDEKD-ORVGAPNQSA-N
XLogP8.06
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.76
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(3R,3aS,6S,6aS)-6-[4-[4-(4-pentylcyclohexyl)phenyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate with MolForge

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Related Compounds

(4-methylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 23334784
1-(4-decylcyclohexyl)-4-(4-methylphenyl)benzene
CID 20539068
[(3R,3aR,6R,6aR)-6-(4-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
CID 59330491
[(3R,6R)-6-(4-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
CID 118553452
(4-methylcyclohexyl) 4-(4-octylcyclohexyl)benzoate
CID 23334882
(4-propylcyclohexyl) 4-(4-butylcyclohexyl)benzoate
CID 3085888
1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420
[4-(4-pentylcyclohexyl)phenyl] 4-prop-2-enoxybenzoate
CID 71345427
(4-propoxyphenyl) 4-(4-octylcyclohexyl)benzoate
CID 23334653
nitroxyl;1-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]-4-(4-prop-1-en-2-ylphenyl)benzene
CID 142282808

Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,6S,6aS)-6-[4-[4-(4-pentylcyclohexyl)phenyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate?
The IUPAC name of [(3R,3aS,6S,6aS)-6-[4-[4-(4-pentylcyclohexyl)phenyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate (CID 67687417) is [(3R,3aS,6S,6aS)-6-[4-[4-(4-pentylcyclohexyl)phenyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate.
What is the SMILES notation for [(3R,3aS,6S,6aS)-6-[4-[4-(4-pentylcyclohexyl)phenyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate?
The canonical SMILES for [(3R,3aS,6S,6aS)-6-[4-[4-(4-pentylcyclohexyl)phenyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate is CCCCCC1CCC(c2ccc(-c3ccc(C(=O)O[C@H]4CO[C@@H]5[C@H]4OC[C@H]5OC(=O)c4ccc(C)cc4)cc3)cc2)CC1.
What is the InChIKey of [(3R,3aS,6S,6aS)-6-[4-[4-(4-pentylcyclohexyl)phenyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate?
The InChIKey is PNIOJQLDSDDEKD-ORVGAPNQSA-N. The full InChI is InChI=1S/C38H44O6/c1-3-4-5-6-26-9-13-27(14-10-26)28-15-17-29(18-16-28)30-19-21-32(22-20-30)38(40)44-34-24-42-35-33(23-41-36(34)35)43-37(39)31-11-7-25(2)8-12-31/h7-8,11-12,15-22,26-27,33-36H,3-6,9-10,13-14,23-24H2,1-2H3/t26?,27?,33-,34+,35+,36+/m1/s1.
What are the key properties of [(3R,3aS,6S,6aS)-6-[4-[4-(4-pentylcyclohexyl)phenyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate?
[(3R,3aS,6S,6aS)-6-[4-[4-(4-pentylcyclohexyl)phenyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate has a molecular weight of 596.76 g/mol, XLogP of 8.06, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,6S,6aS)-6-[4-[4-(4-pentylcyclohexyl)phenyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate is sourced from PubChem (CID 67687417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).