[(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

C17H20O5 — CID 56664965

IUPAC[(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
SMILESC=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(OC(C)=O)C=CC(=O)[C@@]21C
InChIInChI=1S/C17H20O5/c1-9-5-6-12-10(2)15(20)21-14(12)16(4)13(19)7-8-17(9,16)22-11(3)18/h7-9,12,14H,2,5-6H2,1,3-4H3/t9-,12-,14+,16-,17+/m0/s1
InChIKeyMERZCOJSGYMMNO-MIMFBCBLSA-N
MW304.34 g/mol
LogP1.96
Rot. Bonds1

About [(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

[(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 (PubChem CID 56664965) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID56664965
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Name[(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
SMILESC=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(OC(C)=O)C=CC(=O)[C@@]21C
InChIInChI=1S/C17H20O5/c1-9-5-6-12-10(2)15(20)21-14(12)16(4)13(19)7-8-17(9,16)22-11(3)18/h7-9,12,14H,2,5-6H2,1,3-4H3/t9-,12-,14+,16-,17+/m0/s1
InChIKeyMERZCOJSGYMMNO-MIMFBCBLSA-N
XLogP1.96
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(OC(C)=O)C=CC(=O)[C@@]21C.
What is the InChIKey of [(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?
The InChIKey is MERZCOJSGYMMNO-MIMFBCBLSA-N. The full InChI is InChI=1S/C17H20O5/c1-9-5-6-12-10(2)15(20)21-14(12)16(4)13(19)7-8-17(9,16)22-11(3)18/h7-9,12,14H,2,5-6H2,1,3-4H3/t9-,12-,14+,16-,17+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 304.34 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 56664965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).