[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(4-hex-5-enoxycarbonyloxybenzoyl)oxybenzoate

C27H28O9 — CID 142857398

IUPAC[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(4-hex-5-enoxycarbonyloxybenzoyl)oxybenzoate
SMILESC=CCCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)OC3CO[C@@H]4CCO[C@H]34)cc2)cc1
InChIInChI=1S/C27H28O9/c1-2-3-4-5-15-32-27(30)35-21-12-8-18(9-13-21)25(28)34-20-10-6-19(7-11-20)26(29)36-23-17-33-22-14-16-31-24(22)23/h2,6-13,22-24H,1,3-5,14-17H2/t22-,23?,24+/m1/s1
InChIKeyVDJYMUXVBSIREX-BGTNVORWSA-N
MW496.51 g/mol
LogP4.49
Rot. Bonds10

About [(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(4-hex-5-enoxycarbonyloxybenzoyl)oxybenzoate

[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(4-hex-5-enoxycarbonyloxybenzoyl)oxybenzoate (PubChem CID 142857398) has the molecular formula C27H28O9 and a molecular weight of 496.51 g/mol. Its IUPAC name is [(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(4-hex-5-enoxycarbonyloxybenzoyl)oxybenzoate.

Molecular Properties

Compound Name[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(4-hex-5-enoxycarbonyloxybenzoyl)oxybenzoate
PubChem CID142857398
Molecular FormulaC27H28O9
Molecular Weight496.51 g/mol
Exact Mass496.17
IUPAC Name[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(4-hex-5-enoxycarbonyloxybenzoyl)oxybenzoate
SMILESC=CCCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)OC3CO[C@@H]4CCO[C@H]34)cc2)cc1
InChIInChI=1S/C27H28O9/c1-2-3-4-5-15-32-27(30)35-21-12-8-18(9-13-21)25(28)34-20-10-6-19(7-11-20)26(29)36-23-17-33-22-14-16-31-24(22)23/h2,6-13,22-24H,1,3-5,14-17H2/t22-,23?,24+/m1/s1
InChIKeyVDJYMUXVBSIREX-BGTNVORWSA-N
XLogP4.49
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.51
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(4-hex-5-enoxycarbonyloxybenzoyl)oxybenzoate with MolForge

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Related Compounds

[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(4-ethoxycarbonyloxybenzoyl)oxybenzoate
CID 134276333
[(3S,3aR,6R,6aR)-6-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoate
CID 134430071
[(6R)-6-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate
CID 89264192
[4-[[(6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methoxybenzoate
CID 155032219
[(3S,6S)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoyl]oxybenzoate
CID 58981514
[(6R)-6-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate
CID 58234142
[(3S,6R)-6-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;[(3S,6R)-6-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 157211373
[(3R,6S)-6-[4-[4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
CID 59207251
[4-[[(3S,6S)-6-[4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methylbenzoate
CID 58721044
[(3R,6S)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoate
CID 58890249
4-(4-methylphenoxy)carbonyloxybutyl prop-2-enoate;[(3R,6R)-6-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;[(3R,6R)-6-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-acetyloxybenzoate
CID 161014958
[(3S)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate
CID 89352833

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(4-hex-5-enoxycarbonyloxybenzoyl)oxybenzoate?
The IUPAC name of [(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(4-hex-5-enoxycarbonyloxybenzoyl)oxybenzoate (CID 142857398) is [(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(4-hex-5-enoxycarbonyloxybenzoyl)oxybenzoate.
What is the SMILES notation for [(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(4-hex-5-enoxycarbonyloxybenzoyl)oxybenzoate?
The canonical SMILES for [(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(4-hex-5-enoxycarbonyloxybenzoyl)oxybenzoate is C=CCCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)OC3CO[C@@H]4CCO[C@H]34)cc2)cc1.
What is the InChIKey of [(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(4-hex-5-enoxycarbonyloxybenzoyl)oxybenzoate?
The InChIKey is VDJYMUXVBSIREX-BGTNVORWSA-N. The full InChI is InChI=1S/C27H28O9/c1-2-3-4-5-15-32-27(30)35-21-12-8-18(9-13-21)25(28)34-20-10-6-19(7-11-20)26(29)36-23-17-33-22-14-16-31-24(22)23/h2,6-13,22-24H,1,3-5,14-17H2/t22-,23?,24+/m1/s1.
What are the key properties of [(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(4-hex-5-enoxycarbonyloxybenzoyl)oxybenzoate?
[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(4-hex-5-enoxycarbonyloxybenzoyl)oxybenzoate has a molecular weight of 496.51 g/mol, XLogP of 4.49, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(4-hex-5-enoxycarbonyloxybenzoyl)oxybenzoate is sourced from PubChem (CID 142857398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).