[(3aR,8R,8aR,9aR)-5,8-dimethyl-1-methylidene-2-oxo-4,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-8-yl] acetate

C17H22O4 — CID 101323768

IUPAC[(3aR,8R,8aR,9aR)-5,8-dimethyl-1-methylidene-2-oxo-4,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-8-yl] acetate
SMILESC=C1C(=O)O[C@@H]2CC(C)=C3CC[C@@](C)(OC(C)=O)[C@@H]3C[C@H]12
InChIInChI=1S/C17H22O4/c1-9-7-15-13(10(2)16(19)20-15)8-14-12(9)5-6-17(14,4)21-11(3)18/h13-15H,2,5-8H2,1,3-4H3/t13-,14-,15-,17-/m1/s1
InChIKeyZEINZRBCJRVISK-KCYZZUKISA-N
MW290.36 g/mol
LogP2.93
Rot. Bonds1

About [(3aR,8R,8aR,9aR)-5,8-dimethyl-1-methylidene-2-oxo-4,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-8-yl] acetate

[(3aR,8R,8aR,9aR)-5,8-dimethyl-1-methylidene-2-oxo-4,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-8-yl] acetate (PubChem CID 101323768) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is [(3aR,8R,8aR,9aR)-5,8-dimethyl-1-methylidene-2-oxo-4,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-8-yl] acetate.

Molecular Properties

Compound Name[(3aR,8R,8aR,9aR)-5,8-dimethyl-1-methylidene-2-oxo-4,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-8-yl] acetate
PubChem CID101323768
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name[(3aR,8R,8aR,9aR)-5,8-dimethyl-1-methylidene-2-oxo-4,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-8-yl] acetate
SMILESC=C1C(=O)O[C@@H]2CC(C)=C3CC[C@@](C)(OC(C)=O)[C@@H]3C[C@H]12
InChIInChI=1S/C17H22O4/c1-9-7-15-13(10(2)16(19)20-15)8-14-12(9)5-6-17(14,4)21-11(3)18/h13-15H,2,5-8H2,1,3-4H3/t13-,14-,15-,17-/m1/s1
InChIKeyZEINZRBCJRVISK-KCYZZUKISA-N
XLogP2.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3aR,8R,8aR,9aR)-5,8-dimethyl-1-methylidene-2-oxo-4,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-8-yl] acetate?
The IUPAC name of [(3aR,8R,8aR,9aR)-5,8-dimethyl-1-methylidene-2-oxo-4,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-8-yl] acetate (CID 101323768) is [(3aR,8R,8aR,9aR)-5,8-dimethyl-1-methylidene-2-oxo-4,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-8-yl] acetate.
What is the SMILES notation for [(3aR,8R,8aR,9aR)-5,8-dimethyl-1-methylidene-2-oxo-4,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-8-yl] acetate?
The canonical SMILES for [(3aR,8R,8aR,9aR)-5,8-dimethyl-1-methylidene-2-oxo-4,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-8-yl] acetate is C=C1C(=O)O[C@@H]2CC(C)=C3CC[C@@](C)(OC(C)=O)[C@@H]3C[C@H]12.
What is the InChIKey of [(3aR,8R,8aR,9aR)-5,8-dimethyl-1-methylidene-2-oxo-4,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-8-yl] acetate?
The InChIKey is ZEINZRBCJRVISK-KCYZZUKISA-N. The full InChI is InChI=1S/C17H22O4/c1-9-7-15-13(10(2)16(19)20-15)8-14-12(9)5-6-17(14,4)21-11(3)18/h13-15H,2,5-8H2,1,3-4H3/t13-,14-,15-,17-/m1/s1.
What are the key properties of [(3aR,8R,8aR,9aR)-5,8-dimethyl-1-methylidene-2-oxo-4,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-8-yl] acetate?
[(3aR,8R,8aR,9aR)-5,8-dimethyl-1-methylidene-2-oxo-4,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-8-yl] acetate has a molecular weight of 290.36 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,8R,8aR,9aR)-5,8-dimethyl-1-methylidene-2-oxo-4,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-8-yl] acetate is sourced from PubChem (CID 101323768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).