[(3aS,4R,5S,5aS,6S,8aR,9S,9aS)-4-hydroxy-6-methoxy-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-9-yl] (2R)-2-methylbutanoate

C21H30O7 — CID 162947583

IUPAC[(3aS,4R,5S,5aS,6S,8aR,9S,9aS)-4-hydroxy-6-methoxy-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-9-yl] (2R)-2-methylbutanoate
SMILESC=C1C(=O)O[C@@H]2[C@H](O)[C@@H](C)[C@@H]3[C@@H](OC)CC(=O)[C@@]3(C)[C@@H](OC(=O)[C@H](C)CC)[C@H]12
InChIInChI=1S/C21H30O7/c1-7-9(2)19(24)28-18-14-10(3)20(25)27-17(14)16(23)11(4)15-12(26-6)8-13(22)21(15,18)5/h9,11-12,14-18,23H,3,7-8H2,1-2,4-6H3/t9-,11+,12+,14-,15-,16-,17+,18+,21-/m1/s1
InChIKeyQXWHUQBDGSTZHS-HMVTVQMVSA-N
MW394.46 g/mol
LogP1.66
Rot. Bonds4

About [(3aS,4R,5S,5aS,6S,8aR,9S,9aS)-4-hydroxy-6-methoxy-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-9-yl] (2R)-2-methylbutanoate

[(3aS,4R,5S,5aS,6S,8aR,9S,9aS)-4-hydroxy-6-methoxy-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-9-yl] (2R)-2-methylbutanoate (PubChem CID 162947583) has the molecular formula C21H30O7 and a molecular weight of 394.46 g/mol. Its IUPAC name is [(3aS,4R,5S,5aS,6S,8aR,9S,9aS)-4-hydroxy-6-methoxy-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-9-yl] (2R)-2-methylbutanoate.

Molecular Properties

Compound Name[(3aS,4R,5S,5aS,6S,8aR,9S,9aS)-4-hydroxy-6-methoxy-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-9-yl] (2R)-2-methylbutanoate
PubChem CID162947583
Molecular FormulaC21H30O7
Molecular Weight394.46 g/mol
Exact Mass394.20
IUPAC Name[(3aS,4R,5S,5aS,6S,8aR,9S,9aS)-4-hydroxy-6-methoxy-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-9-yl] (2R)-2-methylbutanoate
SMILESC=C1C(=O)O[C@@H]2[C@H](O)[C@@H](C)[C@@H]3[C@@H](OC)CC(=O)[C@@]3(C)[C@@H](OC(=O)[C@H](C)CC)[C@H]12
InChIInChI=1S/C21H30O7/c1-7-9(2)19(24)28-18-14-10(3)20(25)27-17(14)16(23)11(4)15-12(26-6)8-13(22)21(15,18)5/h9,11-12,14-18,23H,3,7-8H2,1-2,4-6H3/t9-,11+,12+,14-,15-,16-,17+,18+,21-/m1/s1
InChIKeyQXWHUQBDGSTZHS-HMVTVQMVSA-N
XLogP1.66
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3aS,4R,5S,5aS,6S,8aR,9S,9aS)-4-hydroxy-6-methoxy-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-9-yl] (2R)-2-methylbutanoate with MolForge

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Related Compounds

[(3aS,5R,5aS,6R,8aR,9S,9aR)-6-methoxy-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-9-yl] acetate
CID 54669754
(7-acetyloxy-4,6-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-5-yl) 2-methylbutanoate
CID 162993959
[(4S,8S,10S,11aR)-8,10-dihydroxy-6,10-dimethyl-3-methylidene-11-(2-methylpropanoyloxy)-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylbutanoate
CID 102091754
[(4S,8S,10R,11aR)-8,10-dihydroxy-6,10-dimethyl-3-methylidene-11-(2-methylpropanoyloxy)-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylbutanoate
CID 10600371
(10-hydroxy-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl) 2-methylbutanoate
CID 162953695
[(3aR,4R,5S,5aS,6S,8R,8aS,9R,9aS)-4,8,9-trihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] (Z)-2-methylbut-2-enoate
CID 14137163
[(1S,2S,4R,8S,9R,11R,12S)-1,12-dihydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] (2S)-2-methylbutanoate
CID 162964877
[(3aR,4S,6S,8S,10R,11S,11aR)-8,10-dihydroxy-6,10-dimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3-methylidene-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-11-yl] (2R)-2-methylbutanoate
CID 162866596
[(3aS,5R,6S,7S,8S,8aR)-5,7-dihydroxy-7-(3-hydroxybutanoyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,6,8,8a-hexahydrocyclohepta[b]furan-8-yl] 2-methylbutanoate
CID 10810874
[(3aS,6aR,8S,9aR,9bS)-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] (2S)-2-methylbutanoate
CID 162997598
[(1S,3aS,4R,5S,5aS,8aR,9S,9aS)-4-hydroxy-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] (2R)-2-methylbutanoate
CID 162917537
methyl (3aS,4S,5S,6E,11S,11aS)-4-[(2S,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-11-hydroxy-5-[(2R)-2-methylbutanoyl]oxy-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carboxylate
CID 162906445

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,5S,5aS,6S,8aR,9S,9aS)-4-hydroxy-6-methoxy-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-9-yl] (2R)-2-methylbutanoate?
The IUPAC name of [(3aS,4R,5S,5aS,6S,8aR,9S,9aS)-4-hydroxy-6-methoxy-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-9-yl] (2R)-2-methylbutanoate (CID 162947583) is [(3aS,4R,5S,5aS,6S,8aR,9S,9aS)-4-hydroxy-6-methoxy-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-9-yl] (2R)-2-methylbutanoate.
What is the SMILES notation for [(3aS,4R,5S,5aS,6S,8aR,9S,9aS)-4-hydroxy-6-methoxy-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-9-yl] (2R)-2-methylbutanoate?
The canonical SMILES for [(3aS,4R,5S,5aS,6S,8aR,9S,9aS)-4-hydroxy-6-methoxy-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-9-yl] (2R)-2-methylbutanoate is C=C1C(=O)O[C@@H]2[C@H](O)[C@@H](C)[C@@H]3[C@@H](OC)CC(=O)[C@@]3(C)[C@@H](OC(=O)[C@H](C)CC)[C@H]12.
What is the InChIKey of [(3aS,4R,5S,5aS,6S,8aR,9S,9aS)-4-hydroxy-6-methoxy-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-9-yl] (2R)-2-methylbutanoate?
The InChIKey is QXWHUQBDGSTZHS-HMVTVQMVSA-N. The full InChI is InChI=1S/C21H30O7/c1-7-9(2)19(24)28-18-14-10(3)20(25)27-17(14)16(23)11(4)15-12(26-6)8-13(22)21(15,18)5/h9,11-12,14-18,23H,3,7-8H2,1-2,4-6H3/t9-,11+,12+,14-,15-,16-,17+,18+,21-/m1/s1.
What are the key properties of [(3aS,4R,5S,5aS,6S,8aR,9S,9aS)-4-hydroxy-6-methoxy-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-9-yl] (2R)-2-methylbutanoate?
[(3aS,4R,5S,5aS,6S,8aR,9S,9aS)-4-hydroxy-6-methoxy-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-9-yl] (2R)-2-methylbutanoate has a molecular weight of 394.46 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,5S,5aS,6S,8aR,9S,9aS)-4-hydroxy-6-methoxy-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-9-yl] (2R)-2-methylbutanoate is sourced from PubChem (CID 162947583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).