(3aR,10aS)-2-(hydroxymethyl)-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one

C14H18O3 — CID 66557315

IUPAC(3aR,10aS)-2-(hydroxymethyl)-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one
SMILESC[C@]12CCCC3=CC(=O)C=C[C@@]31OC(CO)C2
InChIInChI=1S/C14H18O3/c1-13-5-2-3-10-7-11(16)4-6-14(10,13)17-12(8-13)9-15/h4,6-7,12,15H,2-3,5,8-9H2,1H3/t12?,13-,14-/m1/s1
InChIKeyXWLZIXZGROFKCM-ILMHWDKJSA-N
MW234.29 g/mol
LogP1.76
Rot. Bonds1

About (3aR,10aS)-2-(hydroxymethyl)-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one

(3aR,10aS)-2-(hydroxymethyl)-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one (PubChem CID 66557315) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is (3aR,10aS)-2-(hydroxymethyl)-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one.

Molecular Properties

Compound Name(3aR,10aS)-2-(hydroxymethyl)-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one
PubChem CID66557315
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name(3aR,10aS)-2-(hydroxymethyl)-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one
SMILESC[C@]12CCCC3=CC(=O)C=C[C@@]31OC(CO)C2
InChIInChI=1S/C14H18O3/c1-13-5-2-3-10-7-11(16)4-6-14(10,13)17-12(8-13)9-15/h4,6-7,12,15H,2-3,5,8-9H2,1H3/t12?,13-,14-/m1/s1
InChIKeyXWLZIXZGROFKCM-ILMHWDKJSA-N
XLogP1.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,10aS)-2-(hydroxymethyl)-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one with MolForge

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Related Compounds

(3aR,10aS)-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one
CID 66557184
(3aR,9aS)-2,2,3a-trimethyl-4,5-dihydro-3H-indeno[7a,1-b]furan-7-one
CID 66557190
(1S,2S,10S,11R,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
CID 139036095
(1S,2S,10S,11S,14R,15S,17S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
CID 11876519
(8S,9S,10S,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 57358722
(1S,4R,8S,9S,11S,12S,13S)-11-hydroxy-8-(2-hydroxyacetyl)-9,12,13-trimethylspiro[5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6,1'-cyclopentane]-16-one
CID 166816586
(8'S,10'S,13'R)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-one
CID 164643719
(9S,10R,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,11,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 157026656
17-hydroxy-17-(2-hydroxyacetyl)-10,11,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 162304087
(8S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-13-carbaldehyde
CID 154825185
(17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;methylcyclohexane
CID 145129301
potassium;(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;hydride
CID 175553259

Frequently Asked Questions

What is the IUPAC name of (3aR,10aS)-2-(hydroxymethyl)-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one?
The IUPAC name of (3aR,10aS)-2-(hydroxymethyl)-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one (CID 66557315) is (3aR,10aS)-2-(hydroxymethyl)-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one.
What is the SMILES notation for (3aR,10aS)-2-(hydroxymethyl)-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one?
The canonical SMILES for (3aR,10aS)-2-(hydroxymethyl)-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one is C[C@]12CCCC3=CC(=O)C=C[C@@]31OC(CO)C2.
What is the InChIKey of (3aR,10aS)-2-(hydroxymethyl)-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one?
The InChIKey is XWLZIXZGROFKCM-ILMHWDKJSA-N. The full InChI is InChI=1S/C14H18O3/c1-13-5-2-3-10-7-11(16)4-6-14(10,13)17-12(8-13)9-15/h4,6-7,12,15H,2-3,5,8-9H2,1H3/t12?,13-,14-/m1/s1.
What are the key properties of (3aR,10aS)-2-(hydroxymethyl)-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one?
(3aR,10aS)-2-(hydroxymethyl)-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one has a molecular weight of 234.29 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,10aS)-2-(hydroxymethyl)-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one is sourced from PubChem (CID 66557315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).