(4aS,6aR,8S,10aS,10bR)-8-(hydroxymethyl)-4a-methyl-3,6a,7,8,9,10,10a,10b-octahydro-2H-benzo[f]chromen-1-one

C15H22O3 — CID 139590438

IUPAC(4aS,6aR,8S,10aS,10bR)-8-(hydroxymethyl)-4a-methyl-3,6a,7,8,9,10,10a,10b-octahydro-2H-benzo[f]chromen-1-one
SMILESC[C@]12C=C[C@H]3C[C@@H](CO)CC[C@@H]3[C@H]1C(=O)CCO2
InChIInChI=1S/C15H22O3/c1-15-6-4-11-8-10(9-16)2-3-12(11)14(15)13(17)5-7-18-15/h4,6,10-12,14,16H,2-3,5,7-9H2,1H3/t10-,11-,12-,14-,15-/m0/s1
InChIKeyOXHAAEYTFFZWEJ-YLXLXVFQSA-N
MW250.34 g/mol
LogP1.95
Rot. Bonds1

About (4aS,6aR,8S,10aS,10bR)-8-(hydroxymethyl)-4a-methyl-3,6a,7,8,9,10,10a,10b-octahydro-2H-benzo[f]chromen-1-one

(4aS,6aR,8S,10aS,10bR)-8-(hydroxymethyl)-4a-methyl-3,6a,7,8,9,10,10a,10b-octahydro-2H-benzo[f]chromen-1-one (PubChem CID 139590438) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (4aS,6aR,8S,10aS,10bR)-8-(hydroxymethyl)-4a-methyl-3,6a,7,8,9,10,10a,10b-octahydro-2H-benzo[f]chromen-1-one.

Molecular Properties

Compound Name(4aS,6aR,8S,10aS,10bR)-8-(hydroxymethyl)-4a-methyl-3,6a,7,8,9,10,10a,10b-octahydro-2H-benzo[f]chromen-1-one
PubChem CID139590438
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(4aS,6aR,8S,10aS,10bR)-8-(hydroxymethyl)-4a-methyl-3,6a,7,8,9,10,10a,10b-octahydro-2H-benzo[f]chromen-1-one
SMILESC[C@]12C=C[C@H]3C[C@@H](CO)CC[C@@H]3[C@H]1C(=O)CCO2
InChIInChI=1S/C15H22O3/c1-15-6-4-11-8-10(9-16)2-3-12(11)14(15)13(17)5-7-18-15/h4,6,10-12,14,16H,2-3,5,7-9H2,1H3/t10-,11-,12-,14-,15-/m0/s1
InChIKeyOXHAAEYTFFZWEJ-YLXLXVFQSA-N
XLogP1.95
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4aS,6aR,8S,10aS,10bR)-8-(hydroxymethyl)-4a-methyl-3,6a,7,8,9,10,10a,10b-octahydro-2H-benzo[f]chromen-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Aspermytin A
CID 9993091
1-Deacetylpallidopenilline B
CID 132526753
1-[(1R,2R,4aR,6S)-2-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-1-one
CID 44355236
Peaurantiogriseol E
CID 139588522
Isoversiol A
CID 139589745
Isoversiol E
CID 139589749
Zosteropenilline J
CID 139590434
Zosteropenilline A
CID 139590437
Zosteropenilline C
CID 139590439
Zosteropenilline D
CID 139590440
Zosteropenilline G
CID 139590443
1-Methoxybicyclo(2.2.2)oct-5-en-2-yl methyl ketone
CID 117251

Frequently Asked Questions

What is the IUPAC name of (4aS,6aR,8S,10aS,10bR)-8-(hydroxymethyl)-4a-methyl-3,6a,7,8,9,10,10a,10b-octahydro-2H-benzo[f]chromen-1-one?
The IUPAC name of (4aS,6aR,8S,10aS,10bR)-8-(hydroxymethyl)-4a-methyl-3,6a,7,8,9,10,10a,10b-octahydro-2H-benzo[f]chromen-1-one (CID 139590438) is (4aS,6aR,8S,10aS,10bR)-8-(hydroxymethyl)-4a-methyl-3,6a,7,8,9,10,10a,10b-octahydro-2H-benzo[f]chromen-1-one.
What is the SMILES notation for (4aS,6aR,8S,10aS,10bR)-8-(hydroxymethyl)-4a-methyl-3,6a,7,8,9,10,10a,10b-octahydro-2H-benzo[f]chromen-1-one?
The canonical SMILES for (4aS,6aR,8S,10aS,10bR)-8-(hydroxymethyl)-4a-methyl-3,6a,7,8,9,10,10a,10b-octahydro-2H-benzo[f]chromen-1-one is C[C@]12C=C[C@H]3C[C@@H](CO)CC[C@@H]3[C@H]1C(=O)CCO2.
What is the InChIKey of (4aS,6aR,8S,10aS,10bR)-8-(hydroxymethyl)-4a-methyl-3,6a,7,8,9,10,10a,10b-octahydro-2H-benzo[f]chromen-1-one?
The InChIKey is OXHAAEYTFFZWEJ-YLXLXVFQSA-N. The full InChI is InChI=1S/C15H22O3/c1-15-6-4-11-8-10(9-16)2-3-12(11)14(15)13(17)5-7-18-15/h4,6,10-12,14,16H,2-3,5,7-9H2,1H3/t10-,11-,12-,14-,15-/m0/s1.
What are the key properties of (4aS,6aR,8S,10aS,10bR)-8-(hydroxymethyl)-4a-methyl-3,6a,7,8,9,10,10a,10b-octahydro-2H-benzo[f]chromen-1-one?
(4aS,6aR,8S,10aS,10bR)-8-(hydroxymethyl)-4a-methyl-3,6a,7,8,9,10,10a,10b-octahydro-2H-benzo[f]chromen-1-one has a molecular weight of 250.34 g/mol, XLogP of 1.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6aR,8S,10aS,10bR)-8-(hydroxymethyl)-4a-methyl-3,6a,7,8,9,10,10a,10b-octahydro-2H-benzo[f]chromen-1-one is sourced from PubChem (CID 139590438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).