8-hydroxy-8-methyl-5-methylidene-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one

C14H20O3 — CID 162852467

IUPAC8-hydroxy-8-methyl-5-methylidene-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one
SMILESC=C1CC2OC(=O)CC2CC2C1CCC2(C)O
InChIInChI=1S/C14H20O3/c1-8-5-12-9(7-13(15)17-12)6-11-10(8)3-4-14(11,2)16/h9-12,16H,1,3-7H2,2H3
InChIKeyBEIMNMGGOHUFML-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.05
Rot. Bonds

About 8-hydroxy-8-methyl-5-methylidene-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one

8-hydroxy-8-methyl-5-methylidene-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one (PubChem CID 162852467) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 8-hydroxy-8-methyl-5-methylidene-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one.

Molecular Properties

Compound Name8-hydroxy-8-methyl-5-methylidene-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one
PubChem CID162852467
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name8-hydroxy-8-methyl-5-methylidene-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one
SMILESC=C1CC2OC(=O)CC2CC2C1CCC2(C)O
InChIInChI=1S/C14H20O3/c1-8-5-12-9(7-13(15)17-12)6-11-10(8)3-4-14(11,2)16/h9-12,16H,1,3-7H2,2H3
InChIKeyBEIMNMGGOHUFML-UHFFFAOYSA-N
XLogP2.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-8-methyl-5-methylidene-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one?
The IUPAC name of 8-hydroxy-8-methyl-5-methylidene-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one (CID 162852467) is 8-hydroxy-8-methyl-5-methylidene-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one.
What is the SMILES notation for 8-hydroxy-8-methyl-5-methylidene-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one?
The canonical SMILES for 8-hydroxy-8-methyl-5-methylidene-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one is C=C1CC2OC(=O)CC2CC2C1CCC2(C)O.
What is the InChIKey of 8-hydroxy-8-methyl-5-methylidene-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one?
The InChIKey is BEIMNMGGOHUFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-8-5-12-9(7-13(15)17-12)6-11-10(8)3-4-14(11,2)16/h9-12,16H,1,3-7H2,2H3.
What are the key properties of 8-hydroxy-8-methyl-5-methylidene-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one?
8-hydroxy-8-methyl-5-methylidene-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one has a molecular weight of 236.31 g/mol, XLogP of 2.05, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-8-methyl-5-methylidene-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one is sourced from PubChem (CID 162852467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).