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

C17H24O5 — CID 14414377

IUPAC[(3aS,5R,5aS,8S,8aS,9S,9aR)-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-9-yl] acetate
SMILESC=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3CC[C@H](O)[C@@]3(C)[C@@H](OC(C)=O)[C@H]12
InChIInChI=1S/C17H24O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h8,11-15,19H,2,5-7H2,1,3-4H3/t8-,11+,12+,13+,14-,15+,17+/m1/s1
InChIKeySIPZPOSXKDFDJR-ASINEMROSA-N
MW308.37 g/mol
LogP1.83
Rot. Bonds1

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

[(3aS,5R,5aS,8S,8aS,9S,9aR)-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-9-yl] acetate (PubChem CID 14414377) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is [(3aS,5R,5aS,8S,8aS,9S,9aR)-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-9-yl] acetate.

Molecular Properties

Compound Name[(3aS,5R,5aS,8S,8aS,9S,9aR)-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-9-yl] acetate
PubChem CID14414377
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name[(3aS,5R,5aS,8S,8aS,9S,9aR)-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-9-yl] acetate
SMILESC=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3CC[C@H](O)[C@@]3(C)[C@@H](OC(C)=O)[C@H]12
InChIInChI=1S/C17H24O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h8,11-15,19H,2,5-7H2,1,3-4H3/t8-,11+,12+,13+,14-,15+,17+/m1/s1
InChIKeySIPZPOSXKDFDJR-ASINEMROSA-N
XLogP1.83
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3aS,5R,5aS,8S,8aS,9S,9aR)-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-9-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,5R,5aS,8S,8aS,9S,9aR)-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-9-yl] acetate?
The IUPAC name of [(3aS,5R,5aS,8S,8aS,9S,9aR)-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-9-yl] acetate (CID 14414377) is [(3aS,5R,5aS,8S,8aS,9S,9aR)-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-9-yl] acetate.
What is the SMILES notation for [(3aS,5R,5aS,8S,8aS,9S,9aR)-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-9-yl] acetate?
The canonical SMILES for [(3aS,5R,5aS,8S,8aS,9S,9aR)-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-9-yl] acetate is C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3CC[C@H](O)[C@@]3(C)[C@@H](OC(C)=O)[C@H]12.
What is the InChIKey of [(3aS,5R,5aS,8S,8aS,9S,9aR)-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-9-yl] acetate?
The InChIKey is SIPZPOSXKDFDJR-ASINEMROSA-N. The full InChI is InChI=1S/C17H24O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h8,11-15,19H,2,5-7H2,1,3-4H3/t8-,11+,12+,13+,14-,15+,17+/m1/s1.
What are the key properties of [(3aS,5R,5aS,8S,8aS,9S,9aR)-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-9-yl] acetate?
[(3aS,5R,5aS,8S,8aS,9S,9aR)-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-9-yl] acetate has a molecular weight of 308.37 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5R,5aS,8S,8aS,9S,9aR)-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-9-yl] acetate is sourced from PubChem (CID 14414377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).