[(3aR,4S,6S,6aS,7S,8S,9bS)-6-acetyloxy-3a,8-dihydroxy-9-methyl-4-[2-(1-methylcyclopropyl)butanoyloxy]-3-methylidene-2-oxo-5,6,6a,7,8,9b-hexahydro-4H-azuleno[4,5-b]furan-7-yl] octanoate

C32H46O10 — CID 145436106

IUPAC[(3aR,4S,6S,6aS,7S,8S,9bS)-6-acetyloxy-3a,8-dihydroxy-9-methyl-4-[2-(1-methylcyclopropyl)butanoyloxy]-3-methylidene-2-oxo-5,6,6a,7,8,9b-hexahydro-4H-azuleno[4,5-b]furan-7-yl] octanoate
SMILESC=C1C(=O)O[C@H]2C3=C(C)[C@H](O)[C@@H](OC(=O)CCCCCCC)[C@@H]3[C@@H](OC(C)=O)C[C@H](OC(=O)C(CC)C3(C)CC3)[C@]12O
InChIInChI=1S/C32H46O10/c1-7-9-10-11-12-13-23(34)41-27-25-21(39-19(5)33)16-22(40-30(37)20(8-2)31(6)14-15-31)32(38)18(4)29(36)42-28(32)24(25)17(3)26(27)35/h20-22,25-28,35,38H,4,7-16H2,1-3,5-6H3/t20?,21-,22-,25+,26-,27-,28-,32+/m0/s1
InChIKeyBHPNVPPYHNRFAV-PQRLXMCTSA-N
MW590.71 g/mol
LogP3.85
Rot. Bonds12

About [(3aR,4S,6S,6aS,7S,8S,9bS)-6-acetyloxy-3a,8-dihydroxy-9-methyl-4-[2-(1-methylcyclopropyl)butanoyloxy]-3-methylidene-2-oxo-5,6,6a,7,8,9b-hexahydro-4H-azuleno[4,5-b]furan-7-yl] octanoate

[(3aR,4S,6S,6aS,7S,8S,9bS)-6-acetyloxy-3a,8-dihydroxy-9-methyl-4-[2-(1-methylcyclopropyl)butanoyloxy]-3-methylidene-2-oxo-5,6,6a,7,8,9b-hexahydro-4H-azuleno[4,5-b]furan-7-yl] octanoate (PubChem CID 145436106) has the molecular formula C32H46O10 and a molecular weight of 590.71 g/mol. Its IUPAC name is [(3aR,4S,6S,6aS,7S,8S,9bS)-6-acetyloxy-3a,8-dihydroxy-9-methyl-4-[2-(1-methylcyclopropyl)butanoyloxy]-3-methylidene-2-oxo-5,6,6a,7,8,9b-hexahydro-4H-azuleno[4,5-b]furan-7-yl] octanoate.

Molecular Properties

Compound Name[(3aR,4S,6S,6aS,7S,8S,9bS)-6-acetyloxy-3a,8-dihydroxy-9-methyl-4-[2-(1-methylcyclopropyl)butanoyloxy]-3-methylidene-2-oxo-5,6,6a,7,8,9b-hexahydro-4H-azuleno[4,5-b]furan-7-yl] octanoate
PubChem CID145436106
Molecular FormulaC32H46O10
Molecular Weight590.71 g/mol
Exact Mass590.31
IUPAC Name[(3aR,4S,6S,6aS,7S,8S,9bS)-6-acetyloxy-3a,8-dihydroxy-9-methyl-4-[2-(1-methylcyclopropyl)butanoyloxy]-3-methylidene-2-oxo-5,6,6a,7,8,9b-hexahydro-4H-azuleno[4,5-b]furan-7-yl] octanoate
SMILESC=C1C(=O)O[C@H]2C3=C(C)[C@H](O)[C@@H](OC(=O)CCCCCCC)[C@@H]3[C@@H](OC(C)=O)C[C@H](OC(=O)C(CC)C3(C)CC3)[C@]12O
InChIInChI=1S/C32H46O10/c1-7-9-10-11-12-13-23(34)41-27-25-21(39-19(5)33)16-22(40-30(37)20(8-2)31(6)14-15-31)32(38)18(4)29(36)42-28(32)24(25)17(3)26(27)35/h20-22,25-28,35,38H,4,7-16H2,1-3,5-6H3/t20?,21-,22-,25+,26-,27-,28-,32+/m0/s1
InChIKeyBHPNVPPYHNRFAV-PQRLXMCTSA-N
XLogP3.85
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.71
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3aR,4S,6S,6aS,7S,8S,9bS)-6-acetyloxy-3a,8-dihydroxy-9-methyl-4-[2-(1-methylcyclopropyl)butanoyloxy]-3-methylidene-2-oxo-5,6,6a,7,8,9b-hexahydro-4H-azuleno[4,5-b]furan-7-yl] octanoate with MolForge

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Related Compounds

[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-4-[(2S)-2-methylbutanoyl]oxy-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate
CID 16753551
[(3S,3aR,4S,6S,6aR,7R,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-4-[(2S)-2-methylbutanoyl]oxy-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] hexanoate
CID 153317013
[(4S,6aR,8R)-6-acetyloxy-3a,8-dihydroxy-9-methyl-2-oxo-3,4,5,6,6a,7,8,9b-octahydroazuleno[4,5-b]furan-4-yl] butanoate
CID 145436111
[6-acetyloxy-3,3a,4-trihydroxy-3,6,9-trimethyl-8-(2-methylbut-2-enoyloxy)-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] hexanoate
CID 163085118
[(3S,3aR,4R,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,4,6,9-tetramethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate
CID 161373067
[4,6-di(octanoyloxy)-1,3,5-trioxan-2-yl] octanoate
CID 58711194
(7,9-diacetyloxy-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl) hexanoate
CID 163115873
[(1R,2S,3S,4R,5R,7S,8S,9S,12Z,14S,17R)-7,9-diacetyloxy-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl] hexanoate
CID 163115874
[(3S,3aR,4S,6S,6aR,7R,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-4-(3-methylbut-2-enoyloxy)-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] 5-methylheptanoate
CID 153317023
(4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl) octadecanoate
CID 10527975
[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] dodecanoate
CID 101479757
(2,3,4,5,6-pentahydroxycyclohexyl) dodecanoate
CID 164776701

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6S,6aS,7S,8S,9bS)-6-acetyloxy-3a,8-dihydroxy-9-methyl-4-[2-(1-methylcyclopropyl)butanoyloxy]-3-methylidene-2-oxo-5,6,6a,7,8,9b-hexahydro-4H-azuleno[4,5-b]furan-7-yl] octanoate?
The IUPAC name of [(3aR,4S,6S,6aS,7S,8S,9bS)-6-acetyloxy-3a,8-dihydroxy-9-methyl-4-[2-(1-methylcyclopropyl)butanoyloxy]-3-methylidene-2-oxo-5,6,6a,7,8,9b-hexahydro-4H-azuleno[4,5-b]furan-7-yl] octanoate (CID 145436106) is [(3aR,4S,6S,6aS,7S,8S,9bS)-6-acetyloxy-3a,8-dihydroxy-9-methyl-4-[2-(1-methylcyclopropyl)butanoyloxy]-3-methylidene-2-oxo-5,6,6a,7,8,9b-hexahydro-4H-azuleno[4,5-b]furan-7-yl] octanoate.
What is the SMILES notation for [(3aR,4S,6S,6aS,7S,8S,9bS)-6-acetyloxy-3a,8-dihydroxy-9-methyl-4-[2-(1-methylcyclopropyl)butanoyloxy]-3-methylidene-2-oxo-5,6,6a,7,8,9b-hexahydro-4H-azuleno[4,5-b]furan-7-yl] octanoate?
The canonical SMILES for [(3aR,4S,6S,6aS,7S,8S,9bS)-6-acetyloxy-3a,8-dihydroxy-9-methyl-4-[2-(1-methylcyclopropyl)butanoyloxy]-3-methylidene-2-oxo-5,6,6a,7,8,9b-hexahydro-4H-azuleno[4,5-b]furan-7-yl] octanoate is C=C1C(=O)O[C@H]2C3=C(C)[C@H](O)[C@@H](OC(=O)CCCCCCC)[C@@H]3[C@@H](OC(C)=O)C[C@H](OC(=O)C(CC)C3(C)CC3)[C@]12O.
What is the InChIKey of [(3aR,4S,6S,6aS,7S,8S,9bS)-6-acetyloxy-3a,8-dihydroxy-9-methyl-4-[2-(1-methylcyclopropyl)butanoyloxy]-3-methylidene-2-oxo-5,6,6a,7,8,9b-hexahydro-4H-azuleno[4,5-b]furan-7-yl] octanoate?
The InChIKey is BHPNVPPYHNRFAV-PQRLXMCTSA-N. The full InChI is InChI=1S/C32H46O10/c1-7-9-10-11-12-13-23(34)41-27-25-21(39-19(5)33)16-22(40-30(37)20(8-2)31(6)14-15-31)32(38)18(4)29(36)42-28(32)24(25)17(3)26(27)35/h20-22,25-28,35,38H,4,7-16H2,1-3,5-6H3/t20?,21-,22-,25+,26-,27-,28-,32+/m0/s1.
What are the key properties of [(3aR,4S,6S,6aS,7S,8S,9bS)-6-acetyloxy-3a,8-dihydroxy-9-methyl-4-[2-(1-methylcyclopropyl)butanoyloxy]-3-methylidene-2-oxo-5,6,6a,7,8,9b-hexahydro-4H-azuleno[4,5-b]furan-7-yl] octanoate?
[(3aR,4S,6S,6aS,7S,8S,9bS)-6-acetyloxy-3a,8-dihydroxy-9-methyl-4-[2-(1-methylcyclopropyl)butanoyloxy]-3-methylidene-2-oxo-5,6,6a,7,8,9b-hexahydro-4H-azuleno[4,5-b]furan-7-yl] octanoate has a molecular weight of 590.71 g/mol, XLogP of 3.85, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6S,6aS,7S,8S,9bS)-6-acetyloxy-3a,8-dihydroxy-9-methyl-4-[2-(1-methylcyclopropyl)butanoyloxy]-3-methylidene-2-oxo-5,6,6a,7,8,9b-hexahydro-4H-azuleno[4,5-b]furan-7-yl] octanoate is sourced from PubChem (CID 145436106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).