(4aS,8aR,9aS)-9a-hydroxy-6,9,9-trimethyl-4a,7,8,8a-tetrahydro-4H-benzo[f][1]benzofuran-2-one

C15H20O3 — CID 163050743

IUPAC(4aS,8aR,9aS)-9a-hydroxy-6,9,9-trimethyl-4a,7,8,8a-tetrahydro-4H-benzo[f][1]benzofuran-2-one
SMILESCC1=C[C@@H]2CC3=CC(=O)O[C@@]3(O)C(C)(C)[C@@H]2CC1
InChIInChI=1S/C15H20O3/c1-9-4-5-12-10(6-9)7-11-8-13(16)18-15(11,17)14(12,2)3/h6,8,10,12,17H,4-5,7H2,1-3H3/t10-,12-,15-/m1/s1
InChIKeyDKCBQKUYOUNXGH-IXPVHAAZSA-N
MW248.32 g/mol
LogP2.56
Rot. Bonds

About (4aS,8aR,9aS)-9a-hydroxy-6,9,9-trimethyl-4a,7,8,8a-tetrahydro-4H-benzo[f][1]benzofuran-2-one

(4aS,8aR,9aS)-9a-hydroxy-6,9,9-trimethyl-4a,7,8,8a-tetrahydro-4H-benzo[f][1]benzofuran-2-one (PubChem CID 163050743) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (4aS,8aR,9aS)-9a-hydroxy-6,9,9-trimethyl-4a,7,8,8a-tetrahydro-4H-benzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(4aS,8aR,9aS)-9a-hydroxy-6,9,9-trimethyl-4a,7,8,8a-tetrahydro-4H-benzo[f][1]benzofuran-2-one
PubChem CID163050743
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(4aS,8aR,9aS)-9a-hydroxy-6,9,9-trimethyl-4a,7,8,8a-tetrahydro-4H-benzo[f][1]benzofuran-2-one
SMILESCC1=C[C@@H]2CC3=CC(=O)O[C@@]3(O)C(C)(C)[C@@H]2CC1
InChIInChI=1S/C15H20O3/c1-9-4-5-12-10(6-9)7-11-8-13(16)18-15(11,17)14(12,2)3/h6,8,10,12,17H,4-5,7H2,1-3H3/t10-,12-,15-/m1/s1
InChIKeyDKCBQKUYOUNXGH-IXPVHAAZSA-N
XLogP2.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4aS,8aR,9aS)-9a-hydroxy-6,9,9-trimethyl-4a,7,8,8a-tetrahydro-4H-benzo[f][1]benzofuran-2-one with MolForge

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Related Compounds

(1S,10S)-2,2,6-trimethyl-11,14-dioxatetracyclo[8.3.1.01,10.03,8]tetradec-6-en-12-one
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tetrakis((4aR,8aS)-4,4,7-trimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran);sulfane
CID 173389079
(2S,2'R,3aR,7aS)-2'-methoxy-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-oxolane]
CID 162934948
(2R,3S,3'aR,7'aS)-2-methoxy-3',3',6'-trimethylspiro[2H-furan-3,2'-3a,4,5,7a-tetrahydro-1H-indene]
CID 162994506
(3aR,7aS)-2'-methoxy-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-oxolane]
CID 10705842
(2R,9S,10R)-10-hydroxy-2-methoxy-9,10-dimethyl-11-methylidene-3-oxatricyclo[7.3.1.02,6]tridec-5-en-4-one
CID 11471448
(1S,2R,9R,10R)-10-hydroxy-2-methoxy-9,10-dimethyl-11-methylidene-3-oxatricyclo[7.3.1.02,6]tridec-5-en-4-one
CID 101357704
(1S,4R,4aR)-1,4,6-trimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
CID 89094088
(1R,3E,5R,7S,10Z,12S,13S,14S)-1,13-dihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-3,10-dien-2-one
CID 71561554
(6R)-3-methyl-6-[(2R)-2-methyloxiran-2-yl]cyclohex-2-en-1-one
CID 10773377
5-methyl-2,3,3a,6,7,7a-hexahydroinden-1-one
CID 130027384
acetyl acetate;3,7,7-trimethylbicyclo[4.1.0]hept-2-ene
CID 174696157

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR,9aS)-9a-hydroxy-6,9,9-trimethyl-4a,7,8,8a-tetrahydro-4H-benzo[f][1]benzofuran-2-one?
The IUPAC name of (4aS,8aR,9aS)-9a-hydroxy-6,9,9-trimethyl-4a,7,8,8a-tetrahydro-4H-benzo[f][1]benzofuran-2-one (CID 163050743) is (4aS,8aR,9aS)-9a-hydroxy-6,9,9-trimethyl-4a,7,8,8a-tetrahydro-4H-benzo[f][1]benzofuran-2-one.
What is the SMILES notation for (4aS,8aR,9aS)-9a-hydroxy-6,9,9-trimethyl-4a,7,8,8a-tetrahydro-4H-benzo[f][1]benzofuran-2-one?
The canonical SMILES for (4aS,8aR,9aS)-9a-hydroxy-6,9,9-trimethyl-4a,7,8,8a-tetrahydro-4H-benzo[f][1]benzofuran-2-one is CC1=C[C@@H]2CC3=CC(=O)O[C@@]3(O)C(C)(C)[C@@H]2CC1.
What is the InChIKey of (4aS,8aR,9aS)-9a-hydroxy-6,9,9-trimethyl-4a,7,8,8a-tetrahydro-4H-benzo[f][1]benzofuran-2-one?
The InChIKey is DKCBQKUYOUNXGH-IXPVHAAZSA-N. The full InChI is InChI=1S/C15H20O3/c1-9-4-5-12-10(6-9)7-11-8-13(16)18-15(11,17)14(12,2)3/h6,8,10,12,17H,4-5,7H2,1-3H3/t10-,12-,15-/m1/s1.
What are the key properties of (4aS,8aR,9aS)-9a-hydroxy-6,9,9-trimethyl-4a,7,8,8a-tetrahydro-4H-benzo[f][1]benzofuran-2-one?
(4aS,8aR,9aS)-9a-hydroxy-6,9,9-trimethyl-4a,7,8,8a-tetrahydro-4H-benzo[f][1]benzofuran-2-one has a molecular weight of 248.32 g/mol, XLogP of 2.56, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR,9aS)-9a-hydroxy-6,9,9-trimethyl-4a,7,8,8a-tetrahydro-4H-benzo[f][1]benzofuran-2-one is sourced from PubChem (CID 163050743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).