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

C16H24O4 — CID 44627607

IUPAC(2S,4S,4aS,6aR,8S,10aS,10bR)-4-hydroxy-2-(hydroxymethyl)-8,10b-dimethyl-4,4a,6a,7,8,9,10,10a-octahydrobenzo[f]isochromen-1-one
SMILESC[C@H]1CC[C@H]2[C@@H](C=C[C@@H]3[C@@H](O)O[C@@H](CO)C(=O)[C@@]32C)C1
InChIInChI=1S/C16H24O4/c1-9-3-5-11-10(7-9)4-6-12-15(19)20-13(8-17)14(18)16(11,12)2/h4,6,9-13,15,17,19H,3,5,7-8H2,1-2H3/t9-,10-,11-,12+,13-,15-,16+/m0/s1
InChIKeyQMIGWDIULBNXKA-YRECGGSMSA-N
MW280.36 g/mol
LogP1.51
Rot. Bonds1

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

(2S,4S,4aS,6aR,8S,10aS,10bR)-4-hydroxy-2-(hydroxymethyl)-8,10b-dimethyl-4,4a,6a,7,8,9,10,10a-octahydrobenzo[f]isochromen-1-one (PubChem CID 44627607) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is (2S,4S,4aS,6aR,8S,10aS,10bR)-4-hydroxy-2-(hydroxymethyl)-8,10b-dimethyl-4,4a,6a,7,8,9,10,10a-octahydrobenzo[f]isochromen-1-one.

Molecular Properties

Compound Name(2S,4S,4aS,6aR,8S,10aS,10bR)-4-hydroxy-2-(hydroxymethyl)-8,10b-dimethyl-4,4a,6a,7,8,9,10,10a-octahydrobenzo[f]isochromen-1-one
PubChem CID44627607
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name(2S,4S,4aS,6aR,8S,10aS,10bR)-4-hydroxy-2-(hydroxymethyl)-8,10b-dimethyl-4,4a,6a,7,8,9,10,10a-octahydrobenzo[f]isochromen-1-one
SMILESC[C@H]1CC[C@H]2[C@@H](C=C[C@@H]3[C@@H](O)O[C@@H](CO)C(=O)[C@@]32C)C1
InChIInChI=1S/C16H24O4/c1-9-3-5-11-10(7-9)4-6-12-15(19)20-13(8-17)14(18)16(11,12)2/h4,6,9-13,15,17,19H,3,5,7-8H2,1-2H3/t9-,10-,11-,12+,13-,15-,16+/m0/s1
InChIKeyQMIGWDIULBNXKA-YRECGGSMSA-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 (2S,4S,4aS,6aR,8S,10aS,10bR)-4-hydroxy-2-(hydroxymethyl)-8,10b-dimethyl-4,4a,6a,7,8,9,10,10a-octahydrobenzo[f]isochromen-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,4aS,6aR,8S,10aS,10bR)-4-hydroxy-2-(hydroxymethyl)-8,10b-dimethyl-4,4a,6a,7,8,9,10,10a-octahydrobenzo[f]isochromen-1-one?
The IUPAC name of (2S,4S,4aS,6aR,8S,10aS,10bR)-4-hydroxy-2-(hydroxymethyl)-8,10b-dimethyl-4,4a,6a,7,8,9,10,10a-octahydrobenzo[f]isochromen-1-one (CID 44627607) is (2S,4S,4aS,6aR,8S,10aS,10bR)-4-hydroxy-2-(hydroxymethyl)-8,10b-dimethyl-4,4a,6a,7,8,9,10,10a-octahydrobenzo[f]isochromen-1-one.
What is the SMILES notation for (2S,4S,4aS,6aR,8S,10aS,10bR)-4-hydroxy-2-(hydroxymethyl)-8,10b-dimethyl-4,4a,6a,7,8,9,10,10a-octahydrobenzo[f]isochromen-1-one?
The canonical SMILES for (2S,4S,4aS,6aR,8S,10aS,10bR)-4-hydroxy-2-(hydroxymethyl)-8,10b-dimethyl-4,4a,6a,7,8,9,10,10a-octahydrobenzo[f]isochromen-1-one is C[C@H]1CC[C@H]2[C@@H](C=C[C@@H]3[C@@H](O)O[C@@H](CO)C(=O)[C@@]32C)C1.
What is the InChIKey of (2S,4S,4aS,6aR,8S,10aS,10bR)-4-hydroxy-2-(hydroxymethyl)-8,10b-dimethyl-4,4a,6a,7,8,9,10,10a-octahydrobenzo[f]isochromen-1-one?
The InChIKey is QMIGWDIULBNXKA-YRECGGSMSA-N. The full InChI is InChI=1S/C16H24O4/c1-9-3-5-11-10(7-9)4-6-12-15(19)20-13(8-17)14(18)16(11,12)2/h4,6,9-13,15,17,19H,3,5,7-8H2,1-2H3/t9-,10-,11-,12+,13-,15-,16+/m0/s1.
What are the key properties of (2S,4S,4aS,6aR,8S,10aS,10bR)-4-hydroxy-2-(hydroxymethyl)-8,10b-dimethyl-4,4a,6a,7,8,9,10,10a-octahydrobenzo[f]isochromen-1-one?
(2S,4S,4aS,6aR,8S,10aS,10bR)-4-hydroxy-2-(hydroxymethyl)-8,10b-dimethyl-4,4a,6a,7,8,9,10,10a-octahydrobenzo[f]isochromen-1-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 (2S,4S,4aS,6aR,8S,10aS,10bR)-4-hydroxy-2-(hydroxymethyl)-8,10b-dimethyl-4,4a,6a,7,8,9,10,10a-octahydrobenzo[f]isochromen-1-one is sourced from PubChem (CID 44627607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).