[(3S,3aS,5S,7R,10E,11aS)-7-hydroxy-3,10-dimethyl-6-methylidene-2-oxo-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-5-yl] acetate

C17H24O5 — CID 38361686

IUPAC[(3S,3aS,5S,7R,10E,11aS)-7-hydroxy-3,10-dimethyl-6-methylidene-2-oxo-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-5-yl] acetate
SMILESC=C1[C@H](O)CC/C(C)=C/[C@H]2OC(=O)[C@@H](C)[C@@H]2C[C@@H]1OC(C)=O
InChIInChI=1S/C17H24O5/c1-9-5-6-14(19)11(3)15(21-12(4)18)8-13-10(2)17(20)22-16(13)7-9/h7,10,13-16,19H,3,5-6,8H2,1-2,4H3/b9-7+/t10-,13-,14+,15-,16+/m0/s1
InChIKeyRLKRDZUQPTUVBT-GCZSDHQNSA-N
MW308.37 g/mol
LogP2.14
Rot. Bonds1

About [(3S,3aS,5S,7R,10E,11aS)-7-hydroxy-3,10-dimethyl-6-methylidene-2-oxo-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-5-yl] acetate

[(3S,3aS,5S,7R,10E,11aS)-7-hydroxy-3,10-dimethyl-6-methylidene-2-oxo-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-5-yl] acetate (PubChem CID 38361686) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is [(3S,3aS,5S,7R,10E,11aS)-7-hydroxy-3,10-dimethyl-6-methylidene-2-oxo-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-5-yl] acetate.

Molecular Properties

Compound Name[(3S,3aS,5S,7R,10E,11aS)-7-hydroxy-3,10-dimethyl-6-methylidene-2-oxo-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-5-yl] acetate
PubChem CID38361686
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name[(3S,3aS,5S,7R,10E,11aS)-7-hydroxy-3,10-dimethyl-6-methylidene-2-oxo-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-5-yl] acetate
SMILESC=C1[C@H](O)CC/C(C)=C/[C@H]2OC(=O)[C@@H](C)[C@@H]2C[C@@H]1OC(C)=O
InChIInChI=1S/C17H24O5/c1-9-5-6-14(19)11(3)15(21-12(4)18)8-13-10(2)17(20)22-16(13)7-9/h7,10,13-16,19H,3,5-6,8H2,1-2,4H3/b9-7+/t10-,13-,14+,15-,16+/m0/s1
InChIKeyRLKRDZUQPTUVBT-GCZSDHQNSA-N
XLogP2.14
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 ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3S,3aS,5S,7R,10E,11aS)-7-hydroxy-3,10-dimethyl-6-methylidene-2-oxo-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-5-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,5S,7R,10E,11aS)-7-hydroxy-3,10-dimethyl-6-methylidene-2-oxo-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-5-yl] acetate?
The IUPAC name of [(3S,3aS,5S,7R,10E,11aS)-7-hydroxy-3,10-dimethyl-6-methylidene-2-oxo-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-5-yl] acetate (CID 38361686) is [(3S,3aS,5S,7R,10E,11aS)-7-hydroxy-3,10-dimethyl-6-methylidene-2-oxo-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-5-yl] acetate.
What is the SMILES notation for [(3S,3aS,5S,7R,10E,11aS)-7-hydroxy-3,10-dimethyl-6-methylidene-2-oxo-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-5-yl] acetate?
The canonical SMILES for [(3S,3aS,5S,7R,10E,11aS)-7-hydroxy-3,10-dimethyl-6-methylidene-2-oxo-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-5-yl] acetate is C=C1[C@H](O)CC/C(C)=C/[C@H]2OC(=O)[C@@H](C)[C@@H]2C[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,3aS,5S,7R,10E,11aS)-7-hydroxy-3,10-dimethyl-6-methylidene-2-oxo-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-5-yl] acetate?
The InChIKey is RLKRDZUQPTUVBT-GCZSDHQNSA-N. The full InChI is InChI=1S/C17H24O5/c1-9-5-6-14(19)11(3)15(21-12(4)18)8-13-10(2)17(20)22-16(13)7-9/h7,10,13-16,19H,3,5-6,8H2,1-2,4H3/b9-7+/t10-,13-,14+,15-,16+/m0/s1.
What are the key properties of [(3S,3aS,5S,7R,10E,11aS)-7-hydroxy-3,10-dimethyl-6-methylidene-2-oxo-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-5-yl] acetate?
[(3S,3aS,5S,7R,10E,11aS)-7-hydroxy-3,10-dimethyl-6-methylidene-2-oxo-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-5-yl] acetate has a molecular weight of 308.37 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,5S,7R,10E,11aS)-7-hydroxy-3,10-dimethyl-6-methylidene-2-oxo-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-5-yl] acetate is sourced from PubChem (CID 38361686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).