(1S,4aS,6aR,8S,10aS,10bR)-1-hydroxy-1-(hydroxymethyl)-8,10b-dimethyl-4,4a,6a,7,8,9,10,10a-octahydrobenzo[f]isochromen-2-one

C16H24O4 — CID 44627604

IUPAC(1S,4aS,6aR,8S,10aS,10bR)-1-hydroxy-1-(hydroxymethyl)-8,10b-dimethyl-4,4a,6a,7,8,9,10,10a-octahydrobenzo[f]isochromen-2-one
SMILESC[C@H]1CC[C@H]2[C@@H](C=C[C@@H]3COC(=O)[C@@](O)(CO)[C@@]32C)C1
InChIInChI=1S/C16H24O4/c1-10-3-6-13-11(7-10)4-5-12-8-20-14(18)16(19,9-17)15(12,13)2/h4-5,10-13,17,19H,3,6-9H2,1-2H3/t10-,11-,12+,13-,15-,16-/m0/s1
InChIKeyJDKSFOWBWOHISV-VHPSDLRFSA-N
MW280.36 g/mol
LogP1.51
Rot. Bonds1

About (1S,4aS,6aR,8S,10aS,10bR)-1-hydroxy-1-(hydroxymethyl)-8,10b-dimethyl-4,4a,6a,7,8,9,10,10a-octahydrobenzo[f]isochromen-2-one

(1S,4aS,6aR,8S,10aS,10bR)-1-hydroxy-1-(hydroxymethyl)-8,10b-dimethyl-4,4a,6a,7,8,9,10,10a-octahydrobenzo[f]isochromen-2-one (PubChem CID 44627604) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is (1S,4aS,6aR,8S,10aS,10bR)-1-hydroxy-1-(hydroxymethyl)-8,10b-dimethyl-4,4a,6a,7,8,9,10,10a-octahydrobenzo[f]isochromen-2-one.

Molecular Properties

Compound Name(1S,4aS,6aR,8S,10aS,10bR)-1-hydroxy-1-(hydroxymethyl)-8,10b-dimethyl-4,4a,6a,7,8,9,10,10a-octahydrobenzo[f]isochromen-2-one
PubChem CID44627604
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name(1S,4aS,6aR,8S,10aS,10bR)-1-hydroxy-1-(hydroxymethyl)-8,10b-dimethyl-4,4a,6a,7,8,9,10,10a-octahydrobenzo[f]isochromen-2-one
SMILESC[C@H]1CC[C@H]2[C@@H](C=C[C@@H]3COC(=O)[C@@](O)(CO)[C@@]32C)C1
InChIInChI=1S/C16H24O4/c1-10-3-6-13-11(7-10)4-5-12-8-20-14(18)16(19,9-17)15(12,13)2/h4-5,10-13,17,19H,3,6-9H2,1-2H3/t10-,11-,12+,13-,15-,16-/m0/s1
InChIKeyJDKSFOWBWOHISV-VHPSDLRFSA-N
XLogP1.51
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,4aS,6aR,8S,10aS,10bR)-1-hydroxy-1-(hydroxymethyl)-8,10b-dimethyl-4,4a,6a,7,8,9,10,10a-octahydrobenzo[f]isochromen-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,4aS,6aR,8S,10aS,10bR)-1-hydroxy-1-(hydroxymethyl)-8,10b-dimethyl-4,4a,6a,7,8,9,10,10a-octahydrobenzo[f]isochromen-2-one?
The IUPAC name of (1S,4aS,6aR,8S,10aS,10bR)-1-hydroxy-1-(hydroxymethyl)-8,10b-dimethyl-4,4a,6a,7,8,9,10,10a-octahydrobenzo[f]isochromen-2-one (CID 44627604) is (1S,4aS,6aR,8S,10aS,10bR)-1-hydroxy-1-(hydroxymethyl)-8,10b-dimethyl-4,4a,6a,7,8,9,10,10a-octahydrobenzo[f]isochromen-2-one.
What is the SMILES notation for (1S,4aS,6aR,8S,10aS,10bR)-1-hydroxy-1-(hydroxymethyl)-8,10b-dimethyl-4,4a,6a,7,8,9,10,10a-octahydrobenzo[f]isochromen-2-one?
The canonical SMILES for (1S,4aS,6aR,8S,10aS,10bR)-1-hydroxy-1-(hydroxymethyl)-8,10b-dimethyl-4,4a,6a,7,8,9,10,10a-octahydrobenzo[f]isochromen-2-one is C[C@H]1CC[C@H]2[C@@H](C=C[C@@H]3COC(=O)[C@@](O)(CO)[C@@]32C)C1.
What is the InChIKey of (1S,4aS,6aR,8S,10aS,10bR)-1-hydroxy-1-(hydroxymethyl)-8,10b-dimethyl-4,4a,6a,7,8,9,10,10a-octahydrobenzo[f]isochromen-2-one?
The InChIKey is JDKSFOWBWOHISV-VHPSDLRFSA-N. The full InChI is InChI=1S/C16H24O4/c1-10-3-6-13-11(7-10)4-5-12-8-20-14(18)16(19,9-17)15(12,13)2/h4-5,10-13,17,19H,3,6-9H2,1-2H3/t10-,11-,12+,13-,15-,16-/m0/s1.
What are the key properties of (1S,4aS,6aR,8S,10aS,10bR)-1-hydroxy-1-(hydroxymethyl)-8,10b-dimethyl-4,4a,6a,7,8,9,10,10a-octahydrobenzo[f]isochromen-2-one?
(1S,4aS,6aR,8S,10aS,10bR)-1-hydroxy-1-(hydroxymethyl)-8,10b-dimethyl-4,4a,6a,7,8,9,10,10a-octahydrobenzo[f]isochromen-2-one has a molecular weight of 280.36 g/mol, XLogP of 1.51, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,6aR,8S,10aS,10bR)-1-hydroxy-1-(hydroxymethyl)-8,10b-dimethyl-4,4a,6a,7,8,9,10,10a-octahydrobenzo[f]isochromen-2-one is sourced from PubChem (CID 44627604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).