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

C17H22O4 — CID 162799026

IUPAC[(3aR,5aR,8S,8aR,9aR)-5,8-dimethyl-1-methylidene-2-oxo-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-8-yl] acetate
SMILESC=C1C(=O)O[C@@H]2C=C(C)[C@@H]3CC[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/h7,12-15H,2,5-6,8H2,1,3-4H3/t12-,13+,14+,15+,17-/m0/s1
InChIKeyXHERXJHDNMNMQD-GHYKFQNRSA-N
MW290.36 g/mol
LogP2.78
Rot. Bonds1

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

[(3aR,5aR,8S,8aR,9aR)-5,8-dimethyl-1-methylidene-2-oxo-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-8-yl] acetate (PubChem CID 162799026) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is [(3aR,5aR,8S,8aR,9aR)-5,8-dimethyl-1-methylidene-2-oxo-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-8-yl] acetate.

Molecular Properties

Compound Name[(3aR,5aR,8S,8aR,9aR)-5,8-dimethyl-1-methylidene-2-oxo-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-8-yl] acetate
PubChem CID162799026
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name[(3aR,5aR,8S,8aR,9aR)-5,8-dimethyl-1-methylidene-2-oxo-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-8-yl] acetate
SMILESC=C1C(=O)O[C@@H]2C=C(C)[C@@H]3CC[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/h7,12-15H,2,5-6,8H2,1,3-4H3/t12-,13+,14+,15+,17-/m0/s1
InChIKeyXHERXJHDNMNMQD-GHYKFQNRSA-N
XLogP2.78
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 ≤ 52.78
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'}

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

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5aR,8S,8aR,9aR)-5,8-dimethyl-1-methylidene-2-oxo-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-8-yl] acetate?
The IUPAC name of [(3aR,5aR,8S,8aR,9aR)-5,8-dimethyl-1-methylidene-2-oxo-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-8-yl] acetate (CID 162799026) is [(3aR,5aR,8S,8aR,9aR)-5,8-dimethyl-1-methylidene-2-oxo-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-8-yl] acetate.
What is the SMILES notation for [(3aR,5aR,8S,8aR,9aR)-5,8-dimethyl-1-methylidene-2-oxo-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-8-yl] acetate?
The canonical SMILES for [(3aR,5aR,8S,8aR,9aR)-5,8-dimethyl-1-methylidene-2-oxo-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-8-yl] acetate is C=C1C(=O)O[C@@H]2C=C(C)[C@@H]3CC[C@](C)(OC(C)=O)[C@@H]3C[C@H]12.
What is the InChIKey of [(3aR,5aR,8S,8aR,9aR)-5,8-dimethyl-1-methylidene-2-oxo-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-8-yl] acetate?
The InChIKey is XHERXJHDNMNMQD-GHYKFQNRSA-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/h7,12-15H,2,5-6,8H2,1,3-4H3/t12-,13+,14+,15+,17-/m0/s1.
What are the key properties of [(3aR,5aR,8S,8aR,9aR)-5,8-dimethyl-1-methylidene-2-oxo-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-8-yl] acetate?
[(3aR,5aR,8S,8aR,9aR)-5,8-dimethyl-1-methylidene-2-oxo-5a,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 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5aR,8S,8aR,9aR)-5,8-dimethyl-1-methylidene-2-oxo-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-8-yl] acetate is sourced from PubChem (CID 162799026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).