[(3S,3aR,4S,6aR,9S,9aR,9bR)-3,9-dimethyl-6-methylidene-2,8-dioxo-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-4-yl] acetate

C17H22O5 — CID 162996209

IUPAC[(3S,3aR,4S,6aR,9S,9aR,9bR)-3,9-dimethyl-6-methylidene-2,8-dioxo-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-4-yl] acetate
SMILESC=C1C[C@H](OC(C)=O)[C@@H]2[C@H](OC(=O)[C@H]2C)[C@H]2[C@H](C)C(=O)C[C@@H]12
InChIInChI=1S/C17H22O5/c1-7-5-13(21-10(4)18)15-9(3)17(20)22-16(15)14-8(2)12(19)6-11(7)14/h8-9,11,13-16H,1,5-6H2,2-4H3/t8-,9+,11+,13+,14+,15-,16-/m1/s1
InChIKeyQBXGUKUDRCWSKF-KNFRCYCHSA-N
MW306.36 g/mol
LogP1.90
Rot. Bonds1

About [(3S,3aR,4S,6aR,9S,9aR,9bR)-3,9-dimethyl-6-methylidene-2,8-dioxo-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-4-yl] acetate

[(3S,3aR,4S,6aR,9S,9aR,9bR)-3,9-dimethyl-6-methylidene-2,8-dioxo-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-4-yl] acetate (PubChem CID 162996209) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is [(3S,3aR,4S,6aR,9S,9aR,9bR)-3,9-dimethyl-6-methylidene-2,8-dioxo-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-4-yl] acetate.

Molecular Properties

Compound Name[(3S,3aR,4S,6aR,9S,9aR,9bR)-3,9-dimethyl-6-methylidene-2,8-dioxo-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-4-yl] acetate
PubChem CID162996209
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name[(3S,3aR,4S,6aR,9S,9aR,9bR)-3,9-dimethyl-6-methylidene-2,8-dioxo-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-4-yl] acetate
SMILESC=C1C[C@H](OC(C)=O)[C@@H]2[C@H](OC(=O)[C@H]2C)[C@H]2[C@H](C)C(=O)C[C@@H]12
InChIInChI=1S/C17H22O5/c1-7-5-13(21-10(4)18)15-9(3)17(20)22-16(15)14-8(2)12(19)6-11(7)14/h8-9,11,13-16H,1,5-6H2,2-4H3/t8-,9+,11+,13+,14+,15-,16-/m1/s1
InChIKeyQBXGUKUDRCWSKF-KNFRCYCHSA-N
XLogP1.90
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3S,3aR,4S,6aR,9S,9aR,9bR)-3,9-dimethyl-6-methylidene-2,8-dioxo-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-4-yl] acetate with MolForge

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Related Compounds

(3aR,4S,6aR,9S,9aR,9bR)-Octahydro-4-hydroxy-9-methyl-3,6-bis(methylene)azuleno(4,5-b)furan-2,8(3H,4H)-dione
CID 442256
Ergolide
CID 185786
Isoamberboin
CID 14589063
Graveolide
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2,3-Dihydroaromaticin
CID 44398509
4-Hydroxy-9-methyl-3,6-dimethylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione
CID 99967
(3aR,4aS,7aS,8S,9aR)-Decahydro-4a,8-dimethyl-3-methyleneazuleno(6,5-b)furan-2,5-dione
CID 167852
Mokko Lactone
CID 167495
(1S,5S,7R,8S,10R)-14-acetoxy-4-oxopseudoguai-11(13)-en-12,8-olide
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Confertiflorin
CID 291096
Dihydrodehydrocostus lactone
CID 5316702
(3S,3aR,4S,6aR,9aS,9bR)-4-hydroxy-3-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione
CID 53328018

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,4S,6aR,9S,9aR,9bR)-3,9-dimethyl-6-methylidene-2,8-dioxo-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-4-yl] acetate?
The IUPAC name of [(3S,3aR,4S,6aR,9S,9aR,9bR)-3,9-dimethyl-6-methylidene-2,8-dioxo-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-4-yl] acetate (CID 162996209) is [(3S,3aR,4S,6aR,9S,9aR,9bR)-3,9-dimethyl-6-methylidene-2,8-dioxo-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-4-yl] acetate.
What is the SMILES notation for [(3S,3aR,4S,6aR,9S,9aR,9bR)-3,9-dimethyl-6-methylidene-2,8-dioxo-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-4-yl] acetate?
The canonical SMILES for [(3S,3aR,4S,6aR,9S,9aR,9bR)-3,9-dimethyl-6-methylidene-2,8-dioxo-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-4-yl] acetate is C=C1C[C@H](OC(C)=O)[C@@H]2[C@H](OC(=O)[C@H]2C)[C@H]2[C@H](C)C(=O)C[C@@H]12.
What is the InChIKey of [(3S,3aR,4S,6aR,9S,9aR,9bR)-3,9-dimethyl-6-methylidene-2,8-dioxo-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-4-yl] acetate?
The InChIKey is QBXGUKUDRCWSKF-KNFRCYCHSA-N. The full InChI is InChI=1S/C17H22O5/c1-7-5-13(21-10(4)18)15-9(3)17(20)22-16(15)14-8(2)12(19)6-11(7)14/h8-9,11,13-16H,1,5-6H2,2-4H3/t8-,9+,11+,13+,14+,15-,16-/m1/s1.
What are the key properties of [(3S,3aR,4S,6aR,9S,9aR,9bR)-3,9-dimethyl-6-methylidene-2,8-dioxo-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-4-yl] acetate?
[(3S,3aR,4S,6aR,9S,9aR,9bR)-3,9-dimethyl-6-methylidene-2,8-dioxo-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-4-yl] acetate has a molecular weight of 306.36 g/mol, XLogP of 1.90, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,4S,6aR,9S,9aR,9bR)-3,9-dimethyl-6-methylidene-2,8-dioxo-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-4-yl] acetate is sourced from PubChem (CID 162996209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).