9a-hydroxy-3,8a-dimethyl-5-methylidene-3,3a,4,4a,6,7,8,9-octahydrobenzo[f][1]benzofuran-2-one

C15H22O3 — CID 163096126

IUPAC9a-hydroxy-3,8a-dimethyl-5-methylidene-3,3a,4,4a,6,7,8,9-octahydrobenzo[f][1]benzofuran-2-one
SMILESC=C1CCCC2(C)CC3(O)OC(=O)C(C)C3CC12
InChIInChI=1S/C15H22O3/c1-9-5-4-6-14(3)8-15(17)12(7-11(9)14)10(2)13(16)18-15/h10-12,17H,1,4-8H2,2-3H3
InChIKeyBJADPRFVRTVQCA-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.64
Rot. Bonds

About 9a-hydroxy-3,8a-dimethyl-5-methylidene-3,3a,4,4a,6,7,8,9-octahydrobenzo[f][1]benzofuran-2-one

9a-hydroxy-3,8a-dimethyl-5-methylidene-3,3a,4,4a,6,7,8,9-octahydrobenzo[f][1]benzofuran-2-one (PubChem CID 163096126) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 9a-hydroxy-3,8a-dimethyl-5-methylidene-3,3a,4,4a,6,7,8,9-octahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name9a-hydroxy-3,8a-dimethyl-5-methylidene-3,3a,4,4a,6,7,8,9-octahydrobenzo[f][1]benzofuran-2-one
PubChem CID163096126
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name9a-hydroxy-3,8a-dimethyl-5-methylidene-3,3a,4,4a,6,7,8,9-octahydrobenzo[f][1]benzofuran-2-one
SMILESC=C1CCCC2(C)CC3(O)OC(=O)C(C)C3CC12
InChIInChI=1S/C15H22O3/c1-9-5-4-6-14(3)8-15(17)12(7-11(9)14)10(2)13(16)18-15/h10-12,17H,1,4-8H2,2-3H3
InChIKeyBJADPRFVRTVQCA-UHFFFAOYSA-N
XLogP2.64
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 ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2'R,3aR,4aS,8aR,9aR)-2',8a-dimethyl-5-methylidenespiro[3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3,1'-cyclopropane]-2-one
CID 11108081
(3R,3aR,4aS,8aS,9aR)-3,8a-dimethyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 162923993
(3S,3aS,4aS,8aR,9aR)-3a-hydroperoxy-3,8a-dimethyl-5-methylidene-3,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 14633211
(4aS,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydro-3H-benzo[f][1]benzofuran-2-one
CID 101136123
3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydro-3H-benzo[f][1]benzofuran-2-one
CID 162948347
3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydro-2H-benzo[f][1]benzofuran-9a-ol
CID 162864630
(3S,4aS,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydro-3H-benzo[f][1]benzofuran-2-one
CID 162948351
4-hydroxy-3,8a-dimethyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 14635628
(3S,3aS,4aS,8aR,9aR)-3-[[[(3S,3aS,4aR,8aR,9aS)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-hydroxyamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 51704544
(3R,3aR,4aS,8aS,9aR)-3-[[[(3S,3aR,4aS,8aR,9aS)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-hydroxyamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 124794614
4a-methyl-8-methylidene-2-propan-2-yl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ol
CID 101417780
3-[[(8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl)methyl-hydroxyamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one;hydrate
CID 44662051

Frequently Asked Questions

What is the IUPAC name of 9a-hydroxy-3,8a-dimethyl-5-methylidene-3,3a,4,4a,6,7,8,9-octahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of 9a-hydroxy-3,8a-dimethyl-5-methylidene-3,3a,4,4a,6,7,8,9-octahydrobenzo[f][1]benzofuran-2-one (CID 163096126) is 9a-hydroxy-3,8a-dimethyl-5-methylidene-3,3a,4,4a,6,7,8,9-octahydrobenzo[f][1]benzofuran-2-one.
What is the SMILES notation for 9a-hydroxy-3,8a-dimethyl-5-methylidene-3,3a,4,4a,6,7,8,9-octahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for 9a-hydroxy-3,8a-dimethyl-5-methylidene-3,3a,4,4a,6,7,8,9-octahydrobenzo[f][1]benzofuran-2-one is C=C1CCCC2(C)CC3(O)OC(=O)C(C)C3CC12.
What is the InChIKey of 9a-hydroxy-3,8a-dimethyl-5-methylidene-3,3a,4,4a,6,7,8,9-octahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is BJADPRFVRTVQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-9-5-4-6-14(3)8-15(17)12(7-11(9)14)10(2)13(16)18-15/h10-12,17H,1,4-8H2,2-3H3.
What are the key properties of 9a-hydroxy-3,8a-dimethyl-5-methylidene-3,3a,4,4a,6,7,8,9-octahydrobenzo[f][1]benzofuran-2-one?
9a-hydroxy-3,8a-dimethyl-5-methylidene-3,3a,4,4a,6,7,8,9-octahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 250.34 g/mol, XLogP of 2.64, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9a-hydroxy-3,8a-dimethyl-5-methylidene-3,3a,4,4a,6,7,8,9-octahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 163096126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).