2-hydroxy-2,8,10b-trimethyl-4,4a,6a,7,8,9,10,10a-octahydrobenzo[f]isochromen-1-one

C16H24O3 — CID 163010582

IUPAC2-hydroxy-2,8,10b-trimethyl-4,4a,6a,7,8,9,10,10a-octahydrobenzo[f]isochromen-1-one
SMILESCC1CCC2C(C=CC3COC(C)(O)C(=O)C32C)C1
InChIInChI=1S/C16H24O3/c1-10-4-7-13-11(8-10)5-6-12-9-19-16(3,18)14(17)15(12,13)2/h5-6,10-13,18H,4,7-9H2,1-3H3
InChIKeyPRGXUBLCBUSLOT-UHFFFAOYSA-N
MW264.36 g/mol
LogP2.54
Rot. Bonds

About 2-hydroxy-2,8,10b-trimethyl-4,4a,6a,7,8,9,10,10a-octahydrobenzo[f]isochromen-1-one

2-hydroxy-2,8,10b-trimethyl-4,4a,6a,7,8,9,10,10a-octahydrobenzo[f]isochromen-1-one (PubChem CID 163010582) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is 2-hydroxy-2,8,10b-trimethyl-4,4a,6a,7,8,9,10,10a-octahydrobenzo[f]isochromen-1-one.

Molecular Properties

Compound Name2-hydroxy-2,8,10b-trimethyl-4,4a,6a,7,8,9,10,10a-octahydrobenzo[f]isochromen-1-one
PubChem CID163010582
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name2-hydroxy-2,8,10b-trimethyl-4,4a,6a,7,8,9,10,10a-octahydrobenzo[f]isochromen-1-one
SMILESCC1CCC2C(C=CC3COC(C)(O)C(=O)C32C)C1
InChIInChI=1S/C16H24O3/c1-10-4-7-13-11(8-10)5-6-12-9-19-16(3,18)14(17)15(12,13)2/h5-6,10-13,18H,4,7-9H2,1-3H3
InChIKeyPRGXUBLCBUSLOT-UHFFFAOYSA-N
XLogP2.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-hydroxy-2,8,10b-trimethyl-4,4a,6a,7,8,9,10,10a-octahydrobenzo[f]isochromen-1-one with MolForge

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Related Compounds

Oblongolide X
CID 44627606
Oblongolide T
CID 44471975
CID 44627607
CID 44627607
Oblongolide M
CID 11544313
Oblongolide U
CID 44471976
Oblongolide V
CID 44471977
(1-Acetyl-1-hydroxy-9b-methyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[e][2]benzofuran-7-yl)methyl acetate
CID 73001660
2-Hydroxy-2-(hydroxymethyl)-8,10b-dimethyl-4,4a,6a,7,8,9,10,10a-octahydrobenzo[f]isochromen-1-one
CID 75058550
4-Hydroxy-2-(hydroxymethyl)-8,10b-dimethyl-4,4a,6a,7,8,9,10,10a-octahydrobenzo[f]isochromen-1-one
CID 75058551
2-Deoxy-4Alpha-Hydroxyoblongolide X
CID 139583740
2,7-Dihydroxy-2,8,10b-trimethyl-4,4a,6a,7,8,9,10,10a-octahydrobenzo[f]isochromen-1-one
CID 163046940
(1S,3R,7S,8R)-3-methoxy-1-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
CID 11020091

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2,8,10b-trimethyl-4,4a,6a,7,8,9,10,10a-octahydrobenzo[f]isochromen-1-one?
The IUPAC name of 2-hydroxy-2,8,10b-trimethyl-4,4a,6a,7,8,9,10,10a-octahydrobenzo[f]isochromen-1-one (CID 163010582) is 2-hydroxy-2,8,10b-trimethyl-4,4a,6a,7,8,9,10,10a-octahydrobenzo[f]isochromen-1-one.
What is the SMILES notation for 2-hydroxy-2,8,10b-trimethyl-4,4a,6a,7,8,9,10,10a-octahydrobenzo[f]isochromen-1-one?
The canonical SMILES for 2-hydroxy-2,8,10b-trimethyl-4,4a,6a,7,8,9,10,10a-octahydrobenzo[f]isochromen-1-one is CC1CCC2C(C=CC3COC(C)(O)C(=O)C32C)C1.
What is the InChIKey of 2-hydroxy-2,8,10b-trimethyl-4,4a,6a,7,8,9,10,10a-octahydrobenzo[f]isochromen-1-one?
The InChIKey is PRGXUBLCBUSLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-10-4-7-13-11(8-10)5-6-12-9-19-16(3,18)14(17)15(12,13)2/h5-6,10-13,18H,4,7-9H2,1-3H3.
What are the key properties of 2-hydroxy-2,8,10b-trimethyl-4,4a,6a,7,8,9,10,10a-octahydrobenzo[f]isochromen-1-one?
2-hydroxy-2,8,10b-trimethyl-4,4a,6a,7,8,9,10,10a-octahydrobenzo[f]isochromen-1-one has a molecular weight of 264.36 g/mol, XLogP of 2.54, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2,8,10b-trimethyl-4,4a,6a,7,8,9,10,10a-octahydrobenzo[f]isochromen-1-one is sourced from PubChem (CID 163010582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).