[(3aS,6S,6aR,9aS,9bR)-6a-hydroxy-6-methyl-3-methylidene-2,9-dioxo-4,5,6,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-9a-yl]methyl 2-methylpropanoate

C19H26O6 — CID 163004375

IUPAC[(3aS,6S,6aR,9aS,9bR)-6a-hydroxy-6-methyl-3-methylidene-2,9-dioxo-4,5,6,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-9a-yl]methyl 2-methylpropanoate
SMILESC=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(O)CCC(=O)[C@@]21COC(=O)C(C)C
InChIInChI=1S/C19H26O6/c1-10(2)16(21)24-9-18-14(20)7-8-19(18,23)11(3)5-6-13-12(4)17(22)25-15(13)18/h10-11,13,15,23H,4-9H2,1-3H3/t11-,13-,15+,18-,19+/m0/s1
InChIKeyQKUZBNBDSGKJEJ-RNCSTSBQSA-N
MW350.41 g/mol
LogP1.79
Rot. Bonds3

About [(3aS,6S,6aR,9aS,9bR)-6a-hydroxy-6-methyl-3-methylidene-2,9-dioxo-4,5,6,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-9a-yl]methyl 2-methylpropanoate

[(3aS,6S,6aR,9aS,9bR)-6a-hydroxy-6-methyl-3-methylidene-2,9-dioxo-4,5,6,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-9a-yl]methyl 2-methylpropanoate (PubChem CID 163004375) has the molecular formula C19H26O6 and a molecular weight of 350.41 g/mol. Its IUPAC name is [(3aS,6S,6aR,9aS,9bR)-6a-hydroxy-6-methyl-3-methylidene-2,9-dioxo-4,5,6,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-9a-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[(3aS,6S,6aR,9aS,9bR)-6a-hydroxy-6-methyl-3-methylidene-2,9-dioxo-4,5,6,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-9a-yl]methyl 2-methylpropanoate
PubChem CID163004375
Molecular FormulaC19H26O6
Molecular Weight350.41 g/mol
Exact Mass350.17
IUPAC Name[(3aS,6S,6aR,9aS,9bR)-6a-hydroxy-6-methyl-3-methylidene-2,9-dioxo-4,5,6,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-9a-yl]methyl 2-methylpropanoate
SMILESC=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(O)CCC(=O)[C@@]21COC(=O)C(C)C
InChIInChI=1S/C19H26O6/c1-10(2)16(21)24-9-18-14(20)7-8-19(18,23)11(3)5-6-13-12(4)17(22)25-15(13)18/h10-11,13,15,23H,4-9H2,1-3H3/t11-,13-,15+,18-,19+/m0/s1
InChIKeyQKUZBNBDSGKJEJ-RNCSTSBQSA-N
XLogP1.79
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3aS,6S,6aR,9aS,9bR)-6a-hydroxy-6-methyl-3-methylidene-2,9-dioxo-4,5,6,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-9a-yl]methyl 2-methylpropanoate with MolForge

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Related Compounds

(3aR,6S,6aS,9aR,9bR)-6a-hydroxy-6,9a-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-azuleno[8,7-b]furan-2,9-dione
CID 129375113
(3aS,6S,6aR,7R,9aS,9bR)-7-butoxy-6a-hydroxy-6,9a-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-azuleno[8,7-b]furan-2,9-dione
CID 45270289
[(3aS,6S,6aS,9aS,9bR)-6,9a-dimethyl-3-methylidene-2,9-dioxo-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-6a-yl] acetate
CID 56664965
(1R,2S,5S,9R,10S,13S)-2,10-dimethyl-6-methylidene-8,14,16-trioxatetracyclo[8.6.0.01,13.05,9]hexadecane-7,11-dione
CID 45271087
(9-acetyloxy-9a-methyl-3-methylidene-2-oxo-4,5,6,6a,7,8,9,9b-octahydro-3aH-azuleno[4,5-b]furan-6-yl)methyl acetate
CID 163104404
(1R,5R,8R,12R)-12-hydroxy-8,12-dimethyl-4-methylidene-2-oxatricyclo[7.3.1.05,13]tridecan-3-one
CID 146031027
6a-hydroxy-8-(1-hydroxycyclohexa-2,4-dien-1-yl)-6,9a-dimethyl-3-methylidene-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-2,9-dione
CID 143871846
(3aS,6S,6aS,9aS,9bR)-6a-hydroxy-8-[hydroxy(phenyl)methyl]-6,9a-dimethyl-3-methylidene-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-2,9-dione
CID 45268588
[(3aS,5aR,6R,9S,9aS,9bS)-6,9-dihydroxy-5a-methyl-3-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-9-yl]methyl acetate
CID 16756556
(3aS,6S,6aR,7S,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-3-methylidene-7-(4-propyltriazol-1-yl)-4,5,6,7,8,9b-hexahydro-3aH-azuleno[8,7-b]furan-2,9-dione
CID 90681912
[(3aS,5R,6S,7S,8S,8aR)-7-[(E)-but-2-enoyl]-5,7-dihydroxy-6-methyl-3-methylidene-2-oxo-3a,4,5,6,8,8a-hexahydrocyclohepta[b]furan-8-yl] 2-methylpropanoate
CID 162860913
[(6Z,10Z)-10-(acetyloxymethyl)-4-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 2-methylpropanoate
CID 22524725

Frequently Asked Questions

What is the IUPAC name of [(3aS,6S,6aR,9aS,9bR)-6a-hydroxy-6-methyl-3-methylidene-2,9-dioxo-4,5,6,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-9a-yl]methyl 2-methylpropanoate?
The IUPAC name of [(3aS,6S,6aR,9aS,9bR)-6a-hydroxy-6-methyl-3-methylidene-2,9-dioxo-4,5,6,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-9a-yl]methyl 2-methylpropanoate (CID 163004375) is [(3aS,6S,6aR,9aS,9bR)-6a-hydroxy-6-methyl-3-methylidene-2,9-dioxo-4,5,6,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-9a-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [(3aS,6S,6aR,9aS,9bR)-6a-hydroxy-6-methyl-3-methylidene-2,9-dioxo-4,5,6,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-9a-yl]methyl 2-methylpropanoate?
The canonical SMILES for [(3aS,6S,6aR,9aS,9bR)-6a-hydroxy-6-methyl-3-methylidene-2,9-dioxo-4,5,6,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-9a-yl]methyl 2-methylpropanoate is C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(O)CCC(=O)[C@@]21COC(=O)C(C)C.
What is the InChIKey of [(3aS,6S,6aR,9aS,9bR)-6a-hydroxy-6-methyl-3-methylidene-2,9-dioxo-4,5,6,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-9a-yl]methyl 2-methylpropanoate?
The InChIKey is QKUZBNBDSGKJEJ-RNCSTSBQSA-N. The full InChI is InChI=1S/C19H26O6/c1-10(2)16(21)24-9-18-14(20)7-8-19(18,23)11(3)5-6-13-12(4)17(22)25-15(13)18/h10-11,13,15,23H,4-9H2,1-3H3/t11-,13-,15+,18-,19+/m0/s1.
What are the key properties of [(3aS,6S,6aR,9aS,9bR)-6a-hydroxy-6-methyl-3-methylidene-2,9-dioxo-4,5,6,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-9a-yl]methyl 2-methylpropanoate?
[(3aS,6S,6aR,9aS,9bR)-6a-hydroxy-6-methyl-3-methylidene-2,9-dioxo-4,5,6,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-9a-yl]methyl 2-methylpropanoate has a molecular weight of 350.41 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6S,6aR,9aS,9bR)-6a-hydroxy-6-methyl-3-methylidene-2,9-dioxo-4,5,6,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-9a-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 163004375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).