(1S,5aR,9aS,9bR)-1-hydroxy-6,6-dimethyl-1,3,5,5a,9a,9b-hexahydrobenzo[e][2]benzofuran-9-one

C14H18O3 — CID 14433064

IUPAC(1S,5aR,9aS,9bR)-1-hydroxy-6,6-dimethyl-1,3,5,5a,9a,9b-hexahydrobenzo[e][2]benzofuran-9-one
SMILESCC1(C)C=CC(=O)[C@@H]2[C@@H]3C(=CC[C@H]21)CO[C@@H]3O
InChIInChI=1S/C14H18O3/c1-14(2)6-5-10(15)12-9(14)4-3-8-7-17-13(16)11(8)12/h3,5-6,9,11-13,16H,4,7H2,1-2H3/t9-,11+,12-,13+/m1/s1
InChIKeyRBUVATMDYDGAJH-MGAJPHDKSA-N
MW234.29 g/mol
LogP1.68
Rot. Bonds

About (1S,5aR,9aS,9bR)-1-hydroxy-6,6-dimethyl-1,3,5,5a,9a,9b-hexahydrobenzo[e][2]benzofuran-9-one

(1S,5aR,9aS,9bR)-1-hydroxy-6,6-dimethyl-1,3,5,5a,9a,9b-hexahydrobenzo[e][2]benzofuran-9-one (PubChem CID 14433064) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is (1S,5aR,9aS,9bR)-1-hydroxy-6,6-dimethyl-1,3,5,5a,9a,9b-hexahydrobenzo[e][2]benzofuran-9-one.

Molecular Properties

Compound Name(1S,5aR,9aS,9bR)-1-hydroxy-6,6-dimethyl-1,3,5,5a,9a,9b-hexahydrobenzo[e][2]benzofuran-9-one
PubChem CID14433064
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name(1S,5aR,9aS,9bR)-1-hydroxy-6,6-dimethyl-1,3,5,5a,9a,9b-hexahydrobenzo[e][2]benzofuran-9-one
SMILESCC1(C)C=CC(=O)[C@@H]2[C@@H]3C(=CC[C@H]21)CO[C@@H]3O
InChIInChI=1S/C14H18O3/c1-14(2)6-5-10(15)12-9(14)4-3-8-7-17-13(16)11(8)12/h3,5-6,9,11-13,16H,4,7H2,1-2H3/t9-,11+,12-,13+/m1/s1
InChIKeyRBUVATMDYDGAJH-MGAJPHDKSA-N
XLogP1.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,5aR,9aS,9bR)-1-hydroxy-6,6-dimethyl-1,3,5,5a,9a,9b-hexahydrobenzo[e][2]benzofuran-9-one with MolForge

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Related Compounds

4,4-dimethyl-4a,5,8,8a-tetrahydronaphthalen-1-one
CID 13108168
(6,6-dimethyl-9-oxo-1,3,5,5a,7,8,9a,9b-octahydrobenzo[g][2]benzofuran-1-yl) formate
CID 14433042
(1R,6S,12R,15S)-5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadeca-3,8-diene-2,14-dione
CID 11334451
(3aR,3bS,9bS)-6-methoxy-9b-methyl-7-propan-2-yl-3,3a,3b,4,5,10-hexahydro-1H-naphtho[1,2-g][2]benzofuran-3-ol
CID 53382326
ethenyl 4,4-dimethyl-7-oxo-1,3,3a,7a-tetrahydroisoindole-2-carboxylate
CID 67714078
(2,2-dimethyl-5-oxocyclopent-3-en-1-yl)-dimethylsulfanium
CID 23535022
(1R,5aS,6R,9R,9aS,9bS)-6,9a-dimethyl-6-(4-methylpent-3-enyl)-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,9-diol
CID 15764841
[(5bR,11aR,13S,13aS)-1-hydroxy-5b,8,8,11a,13a-pentamethyl-9-oxo-3,5,5a,6,7,7a,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate
CID 23426323
8-hydroxy-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one
CID 73238363
(2E,6E,8R,10E)-8-hydroxy-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one
CID 139584287
(1R,4E,7E,10S,11R)-10-hydroxy-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one
CID 15939725
(1R,5aR,6S,7S,9S,9aS,9bS)-7-chloro-6-(3-hydroxy-4-methylpent-4-enyl)-6,9a-dimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,9-diol
CID 102087856

Frequently Asked Questions

What is the IUPAC name of (1S,5aR,9aS,9bR)-1-hydroxy-6,6-dimethyl-1,3,5,5a,9a,9b-hexahydrobenzo[e][2]benzofuran-9-one?
The IUPAC name of (1S,5aR,9aS,9bR)-1-hydroxy-6,6-dimethyl-1,3,5,5a,9a,9b-hexahydrobenzo[e][2]benzofuran-9-one (CID 14433064) is (1S,5aR,9aS,9bR)-1-hydroxy-6,6-dimethyl-1,3,5,5a,9a,9b-hexahydrobenzo[e][2]benzofuran-9-one.
What is the SMILES notation for (1S,5aR,9aS,9bR)-1-hydroxy-6,6-dimethyl-1,3,5,5a,9a,9b-hexahydrobenzo[e][2]benzofuran-9-one?
The canonical SMILES for (1S,5aR,9aS,9bR)-1-hydroxy-6,6-dimethyl-1,3,5,5a,9a,9b-hexahydrobenzo[e][2]benzofuran-9-one is CC1(C)C=CC(=O)[C@@H]2[C@@H]3C(=CC[C@H]21)CO[C@@H]3O.
What is the InChIKey of (1S,5aR,9aS,9bR)-1-hydroxy-6,6-dimethyl-1,3,5,5a,9a,9b-hexahydrobenzo[e][2]benzofuran-9-one?
The InChIKey is RBUVATMDYDGAJH-MGAJPHDKSA-N. The full InChI is InChI=1S/C14H18O3/c1-14(2)6-5-10(15)12-9(14)4-3-8-7-17-13(16)11(8)12/h3,5-6,9,11-13,16H,4,7H2,1-2H3/t9-,11+,12-,13+/m1/s1.
What are the key properties of (1S,5aR,9aS,9bR)-1-hydroxy-6,6-dimethyl-1,3,5,5a,9a,9b-hexahydrobenzo[e][2]benzofuran-9-one?
(1S,5aR,9aS,9bR)-1-hydroxy-6,6-dimethyl-1,3,5,5a,9a,9b-hexahydrobenzo[e][2]benzofuran-9-one has a molecular weight of 234.29 g/mol, XLogP of 1.68, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5aR,9aS,9bR)-1-hydroxy-6,6-dimethyl-1,3,5,5a,9a,9b-hexahydrobenzo[e][2]benzofuran-9-one is sourced from PubChem (CID 14433064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).