[(3S,3aR,4S,6R,6aS,9R,9aS,9bS)-6,6a,9-trihydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 3-methylbutanoate

C20H30O7 — CID 162842696

IUPAC[(3S,3aR,4S,6R,6aS,9R,9aS,9bS)-6,6a,9-trihydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 3-methylbutanoate
SMILESCC(C)CC(=O)O[C@H]1C[C@@](C)(O)[C@]2(O)C=C[C@@](C)(O)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]21
InChIInChI=1S/C20H30O7/c1-10(2)8-13(21)26-12-9-19(5,24)20(25)7-6-18(4,23)16(20)15-14(12)11(3)17(22)27-15/h6-7,10-12,14-16,23-25H,8-9H2,1-5H3/t11-,12-,14+,15-,16-,18+,19+,20-/m0/s1
InChIKeyQDEBNXLKVXHODZ-MLBSSZIMSA-N
MW382.45 g/mol
LogP0.94
Rot. Bonds3

About [(3S,3aR,4S,6R,6aS,9R,9aS,9bS)-6,6a,9-trihydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 3-methylbutanoate

[(3S,3aR,4S,6R,6aS,9R,9aS,9bS)-6,6a,9-trihydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 3-methylbutanoate (PubChem CID 162842696) has the molecular formula C20H30O7 and a molecular weight of 382.45 g/mol. Its IUPAC name is [(3S,3aR,4S,6R,6aS,9R,9aS,9bS)-6,6a,9-trihydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(3S,3aR,4S,6R,6aS,9R,9aS,9bS)-6,6a,9-trihydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 3-methylbutanoate
PubChem CID162842696
Molecular FormulaC20H30O7
Molecular Weight382.45 g/mol
Exact Mass382.20
IUPAC Name[(3S,3aR,4S,6R,6aS,9R,9aS,9bS)-6,6a,9-trihydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 3-methylbutanoate
SMILESCC(C)CC(=O)O[C@H]1C[C@@](C)(O)[C@]2(O)C=C[C@@](C)(O)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]21
InChIInChI=1S/C20H30O7/c1-10(2)8-13(21)26-12-9-19(5,24)20(25)7-6-18(4,23)16(20)15-14(12)11(3)17(22)27-15/h6-7,10-12,14-16,23-25H,8-9H2,1-5H3/t11-,12-,14+,15-,16-,18+,19+,20-/m0/s1
InChIKeyQDEBNXLKVXHODZ-MLBSSZIMSA-N
XLogP0.94
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3S,3aR,4S,6R,6aS,9R,9aS,9bS)-6,6a,9-trihydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 3-methylbutanoate with MolForge

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Related Compounds

(6,6a,9-trihydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) 2-methylpropanoate
CID 163025255
(2,10,11-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl) 3-methylbutanoate
CID 14021395
[(3R,3aS,4R,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 3-methylbutanoate
CID 933636
(9-hydroxy-3,5a,9-trimethyl-2,6-dioxo-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-4-yl) acetate
CID 163036288
(9,10,14-trihydroxy-5,9,14-trimethyl-4-oxo-3,12-dioxatetracyclo[8.4.0.02,6.011,13]tetradecan-7-yl) 2-methylbutanoate
CID 162917722
(9,10,14-trihydroxy-5,9,14-trimethyl-4-oxo-3,12-dioxatetracyclo[8.4.0.02,6.011,13]tetradecan-7-yl) acetate
CID 14396711
(5,9,14-trimethyl-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl) 3-methylbutanoate
CID 162981767
6,6a,9-trihydroxy-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2-one
CID 163041368
[(1S,2R,4S,5R,6S,9S,10S,11S,12S,13R)-2,11,12-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] 2-methylpropanoate
CID 162984049
[(3S,3aR,4R,6R,6aR,8S,9S,9aS,9bS)-8-acetyloxy-6a-fluoro-6,9-dihydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-methylpropanoate
CID 23256397
(2-hydroxy-2,6,11-trimethyl-7-oxo-8,12,15-trioxapentacyclo[8.5.0.01,14.05,9.011,13]pentadecan-4-yl) acetate
CID 3438129
[(9R)-9-hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] acetate
CID 171036244

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,4S,6R,6aS,9R,9aS,9bS)-6,6a,9-trihydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 3-methylbutanoate?
The IUPAC name of [(3S,3aR,4S,6R,6aS,9R,9aS,9bS)-6,6a,9-trihydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 3-methylbutanoate (CID 162842696) is [(3S,3aR,4S,6R,6aS,9R,9aS,9bS)-6,6a,9-trihydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 3-methylbutanoate.
What is the SMILES notation for [(3S,3aR,4S,6R,6aS,9R,9aS,9bS)-6,6a,9-trihydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 3-methylbutanoate?
The canonical SMILES for [(3S,3aR,4S,6R,6aS,9R,9aS,9bS)-6,6a,9-trihydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 3-methylbutanoate is CC(C)CC(=O)O[C@H]1C[C@@](C)(O)[C@]2(O)C=C[C@@](C)(O)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]21.
What is the InChIKey of [(3S,3aR,4S,6R,6aS,9R,9aS,9bS)-6,6a,9-trihydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 3-methylbutanoate?
The InChIKey is QDEBNXLKVXHODZ-MLBSSZIMSA-N. The full InChI is InChI=1S/C20H30O7/c1-10(2)8-13(21)26-12-9-19(5,24)20(25)7-6-18(4,23)16(20)15-14(12)11(3)17(22)27-15/h6-7,10-12,14-16,23-25H,8-9H2,1-5H3/t11-,12-,14+,15-,16-,18+,19+,20-/m0/s1.
What are the key properties of [(3S,3aR,4S,6R,6aS,9R,9aS,9bS)-6,6a,9-trihydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 3-methylbutanoate?
[(3S,3aR,4S,6R,6aS,9R,9aS,9bS)-6,6a,9-trihydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 3-methylbutanoate has a molecular weight of 382.45 g/mol, XLogP of 0.94, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,4S,6R,6aS,9R,9aS,9bS)-6,6a,9-trihydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 3-methylbutanoate is sourced from PubChem (CID 162842696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).