(4aS,8S,10S,10aS,10bR)-10-hydroxy-8-(hydroxymethyl)-4a,10b-dimethyl-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-1-one

C16H22O4 — CID 146683117

IUPAC(4aS,8S,10S,10aS,10bR)-10-hydroxy-8-(hydroxymethyl)-4a,10b-dimethyl-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-1-one
SMILESC[C@]12C=CC3=C[C@@H](CO)C[C@H](O)[C@@H]3[C@@]1(C)C(=O)CCO2
InChIInChI=1S/C16H22O4/c1-15-5-3-11-7-10(9-17)8-12(18)14(11)16(15,2)13(19)4-6-20-15/h3,5,7,10,12,14,17-18H,4,6,8-9H2,1-2H3/t10-,12+,14-,15+,16-/m1/s1
InChIKeyARJXSLHALKAJPV-ZZIHQOKHSA-N
MW278.35 g/mol
LogP1.23
Rot. Bonds1

About (4aS,8S,10S,10aS,10bR)-10-hydroxy-8-(hydroxymethyl)-4a,10b-dimethyl-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-1-one

(4aS,8S,10S,10aS,10bR)-10-hydroxy-8-(hydroxymethyl)-4a,10b-dimethyl-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-1-one (PubChem CID 146683117) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is (4aS,8S,10S,10aS,10bR)-10-hydroxy-8-(hydroxymethyl)-4a,10b-dimethyl-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-1-one.

Molecular Properties

Compound Name(4aS,8S,10S,10aS,10bR)-10-hydroxy-8-(hydroxymethyl)-4a,10b-dimethyl-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-1-one
PubChem CID146683117
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name(4aS,8S,10S,10aS,10bR)-10-hydroxy-8-(hydroxymethyl)-4a,10b-dimethyl-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-1-one
SMILESC[C@]12C=CC3=C[C@@H](CO)C[C@H](O)[C@@H]3[C@@]1(C)C(=O)CCO2
InChIInChI=1S/C16H22O4/c1-15-5-3-11-7-10(9-17)8-12(18)14(11)16(15,2)13(19)4-6-20-15/h3,5,7,10,12,14,17-18H,4,6,8-9H2,1-2H3/t10-,12+,14-,15+,16-/m1/s1
InChIKeyARJXSLHALKAJPV-ZZIHQOKHSA-N
XLogP1.23
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4aS,8S,10S,10aS,10bR)-10-hydroxy-8-(hydroxymethyl)-4a,10b-dimethyl-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,8S,10S,10aS,10bR)-10-hydroxy-8-(hydroxymethyl)-4a,10b-dimethyl-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-1-one?
The IUPAC name of (4aS,8S,10S,10aS,10bR)-10-hydroxy-8-(hydroxymethyl)-4a,10b-dimethyl-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-1-one (CID 146683117) is (4aS,8S,10S,10aS,10bR)-10-hydroxy-8-(hydroxymethyl)-4a,10b-dimethyl-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-1-one.
What is the SMILES notation for (4aS,8S,10S,10aS,10bR)-10-hydroxy-8-(hydroxymethyl)-4a,10b-dimethyl-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-1-one?
The canonical SMILES for (4aS,8S,10S,10aS,10bR)-10-hydroxy-8-(hydroxymethyl)-4a,10b-dimethyl-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-1-one is C[C@]12C=CC3=C[C@@H](CO)C[C@H](O)[C@@H]3[C@@]1(C)C(=O)CCO2.
What is the InChIKey of (4aS,8S,10S,10aS,10bR)-10-hydroxy-8-(hydroxymethyl)-4a,10b-dimethyl-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-1-one?
The InChIKey is ARJXSLHALKAJPV-ZZIHQOKHSA-N. The full InChI is InChI=1S/C16H22O4/c1-15-5-3-11-7-10(9-17)8-12(18)14(11)16(15,2)13(19)4-6-20-15/h3,5,7,10,12,14,17-18H,4,6,8-9H2,1-2H3/t10-,12+,14-,15+,16-/m1/s1.
What are the key properties of (4aS,8S,10S,10aS,10bR)-10-hydroxy-8-(hydroxymethyl)-4a,10b-dimethyl-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-1-one?
(4aS,8S,10S,10aS,10bR)-10-hydroxy-8-(hydroxymethyl)-4a,10b-dimethyl-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-1-one has a molecular weight of 278.35 g/mol, XLogP of 1.23, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8S,10S,10aS,10bR)-10-hydroxy-8-(hydroxymethyl)-4a,10b-dimethyl-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-1-one is sourced from PubChem (CID 146683117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).