[(3R,3aR,6S,6aS)-6-(4-hexylbenzoyl)oxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-3-yl] 4-hexylbenzoate;methane

C33H46O6 — CID 159422560

IUPAC[(3R,3aR,6S,6aS)-6-(4-hexylbenzoyl)oxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-3-yl] 4-hexylbenzoate;methane
SMILESC.CCCCCCc1ccc(C(=O)O[C@@H]2OC[C@H]3[C@@H]2OC[C@@H]3OC(=O)c2ccc(CCCCCC)cc2)cc1
InChIInChI=1S/C32H42O6.CH4/c1-3-5-7-9-11-23-13-17-25(18-14-23)30(33)37-28-22-35-29-27(28)21-36-32(29)38-31(34)26-19-15-24(16-20-26)12-10-8-6-4-2;/h13-20,27-29,32H,3-12,21-22H2,1-2H3;1H4/t27-,28+,29+,32+;/m1./s1
InChIKeyLPYGQHIJWLJLIG-PUWYRZKLSA-N
MW538.73 g/mol
LogP7.32
Rot. Bonds14

About [(3R,3aR,6S,6aS)-6-(4-hexylbenzoyl)oxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-3-yl] 4-hexylbenzoate;methane

[(3R,3aR,6S,6aS)-6-(4-hexylbenzoyl)oxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-3-yl] 4-hexylbenzoate;methane (PubChem CID 159422560) has the molecular formula C33H46O6 and a molecular weight of 538.73 g/mol. Its IUPAC name is [(3R,3aR,6S,6aS)-6-(4-hexylbenzoyl)oxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-3-yl] 4-hexylbenzoate;methane.

Molecular Properties

Compound Name[(3R,3aR,6S,6aS)-6-(4-hexylbenzoyl)oxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-3-yl] 4-hexylbenzoate;methane
PubChem CID159422560
Molecular FormulaC33H46O6
Molecular Weight538.73 g/mol
Exact Mass538.33
IUPAC Name[(3R,3aR,6S,6aS)-6-(4-hexylbenzoyl)oxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-3-yl] 4-hexylbenzoate;methane
SMILESC.CCCCCCc1ccc(C(=O)O[C@@H]2OC[C@H]3[C@@H]2OC[C@@H]3OC(=O)c2ccc(CCCCCC)cc2)cc1
InChIInChI=1S/C32H42O6.CH4/c1-3-5-7-9-11-23-13-17-25(18-14-23)30(33)37-28-22-35-29-27(28)21-36-32(29)38-31(34)26-19-15-24(16-20-26)12-10-8-6-4-2;/h13-20,27-29,32H,3-12,21-22H2,1-2H3;1H4/t27-,28+,29+,32+;/m1./s1
InChIKeyLPYGQHIJWLJLIG-PUWYRZKLSA-N
XLogP7.32
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.73
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3R,3aR,6S,6aS)-6-(4-hexylbenzoyl)oxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-3-yl] 4-hexylbenzoate;methane with MolForge

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Launch Full Analysis

Related Compounds

[6-[4-[4-(4-pentylphenyl)piperazin-1-yl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[4-(4-pentylphenyl)piperazin-1-yl]benzoate
CID 67129481
2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl 4-butylbenzoate
CID 90731148
(3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;[(3S,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-hexoxybenzoate;dichloromethane;4-hexoxybenzoic acid;methane
CID 160544734
[4-(4-butylbenzoyl)oxycyclohexyl] 4-butylbenzoate
CID 21028980
(4-pentylbenzoyl) 4-pentylbenzoate
CID 12513442
ethyl 4-octylbenzoate
CID 19591720
(2-methyloxiran-2-yl)methyl 4-decylbenzoate
CID 101305281
3-methylbutan-2-yl 4-decylbenzoate
CID 58097056
[(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-heptoxybenzoate
CID 25129488
(5-benzoyloxy-4-tricyclo[6.2.1.02,7]undecanyl) 4-butylbenzoate
CID 174181590
methyl 4-[bis(4-methoxycarbonylphenyl)-(4-tetradecylphenyl)methyl]benzoate
CID 71499740
[(3R,6R)-6-(4-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
CID 118553452

Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,6S,6aS)-6-(4-hexylbenzoyl)oxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-3-yl] 4-hexylbenzoate;methane?
The IUPAC name of [(3R,3aR,6S,6aS)-6-(4-hexylbenzoyl)oxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-3-yl] 4-hexylbenzoate;methane (CID 159422560) is [(3R,3aR,6S,6aS)-6-(4-hexylbenzoyl)oxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-3-yl] 4-hexylbenzoate;methane.
What is the SMILES notation for [(3R,3aR,6S,6aS)-6-(4-hexylbenzoyl)oxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-3-yl] 4-hexylbenzoate;methane?
The canonical SMILES for [(3R,3aR,6S,6aS)-6-(4-hexylbenzoyl)oxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-3-yl] 4-hexylbenzoate;methane is C.CCCCCCc1ccc(C(=O)O[C@@H]2OC[C@H]3[C@@H]2OC[C@@H]3OC(=O)c2ccc(CCCCCC)cc2)cc1.
What is the InChIKey of [(3R,3aR,6S,6aS)-6-(4-hexylbenzoyl)oxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-3-yl] 4-hexylbenzoate;methane?
The InChIKey is LPYGQHIJWLJLIG-PUWYRZKLSA-N. The full InChI is InChI=1S/C32H42O6.CH4/c1-3-5-7-9-11-23-13-17-25(18-14-23)30(33)37-28-22-35-29-27(28)21-36-32(29)38-31(34)26-19-15-24(16-20-26)12-10-8-6-4-2;/h13-20,27-29,32H,3-12,21-22H2,1-2H3;1H4/t27-,28+,29+,32+;/m1./s1.
What are the key properties of [(3R,3aR,6S,6aS)-6-(4-hexylbenzoyl)oxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-3-yl] 4-hexylbenzoate;methane?
[(3R,3aR,6S,6aS)-6-(4-hexylbenzoyl)oxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-3-yl] 4-hexylbenzoate;methane has a molecular weight of 538.73 g/mol, XLogP of 7.32, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,6S,6aS)-6-(4-hexylbenzoyl)oxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-3-yl] 4-hexylbenzoate;methane is sourced from PubChem (CID 159422560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).