(3R,3aS,6aR,8S,9S,9aR,9bS)-8-hydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one

C15H22O3 — CID 162886956

IUPAC(3R,3aS,6aR,8S,9S,9aR,9bS)-8-hydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one
SMILESC=C1CC[C@@H]2[C@H](OC(=O)[C@@H]2C)[C@H]2[C@H](C)[C@@H](O)C[C@@H]12
InChIInChI=1S/C15H22O3/c1-7-4-5-10-8(2)15(17)18-14(10)13-9(3)12(16)6-11(7)13/h8-14,16H,1,4-6H2,2-3H3/t8-,9-,10+,11+,12+,13+,14+/m1/s1
InChIKeyVYTWYRAYFDVDEF-IQNPRSBZSA-N
MW250.34 g/mol
LogP2.15
Rot. Bonds

About (3R,3aS,6aR,8S,9S,9aR,9bS)-8-hydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one

(3R,3aS,6aR,8S,9S,9aR,9bS)-8-hydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one (PubChem CID 162886956) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (3R,3aS,6aR,8S,9S,9aR,9bS)-8-hydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one.

Molecular Properties

Compound Name(3R,3aS,6aR,8S,9S,9aR,9bS)-8-hydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one
PubChem CID162886956
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(3R,3aS,6aR,8S,9S,9aR,9bS)-8-hydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one
SMILESC=C1CC[C@@H]2[C@H](OC(=O)[C@@H]2C)[C@H]2[C@H](C)[C@@H](O)C[C@@H]12
InChIInChI=1S/C15H22O3/c1-7-4-5-10-8(2)15(17)18-14(10)13-9(3)12(16)6-11(7)13/h8-14,16H,1,4-6H2,2-3H3/t8-,9-,10+,11+,12+,13+,14+/m1/s1
InChIKeyVYTWYRAYFDVDEF-IQNPRSBZSA-N
XLogP2.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R,3aS,6aR,8S,9S,9aR,9bS)-8-hydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aR,8S,9S,9aR,9bS)-8-hydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one?
The IUPAC name of (3R,3aS,6aR,8S,9S,9aR,9bS)-8-hydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one (CID 162886956) is (3R,3aS,6aR,8S,9S,9aR,9bS)-8-hydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one.
What is the SMILES notation for (3R,3aS,6aR,8S,9S,9aR,9bS)-8-hydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one?
The canonical SMILES for (3R,3aS,6aR,8S,9S,9aR,9bS)-8-hydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one is C=C1CC[C@@H]2[C@H](OC(=O)[C@@H]2C)[C@H]2[C@H](C)[C@@H](O)C[C@@H]12.
What is the InChIKey of (3R,3aS,6aR,8S,9S,9aR,9bS)-8-hydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one?
The InChIKey is VYTWYRAYFDVDEF-IQNPRSBZSA-N. The full InChI is InChI=1S/C15H22O3/c1-7-4-5-10-8(2)15(17)18-14(10)13-9(3)12(16)6-11(7)13/h8-14,16H,1,4-6H2,2-3H3/t8-,9-,10+,11+,12+,13+,14+/m1/s1.
What are the key properties of (3R,3aS,6aR,8S,9S,9aR,9bS)-8-hydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one?
(3R,3aS,6aR,8S,9S,9aR,9bS)-8-hydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one has a molecular weight of 250.34 g/mol, XLogP of 2.15, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aR,8S,9S,9aR,9bS)-8-hydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one is sourced from PubChem (CID 162886956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).