(3R,5R,7R)-7-hydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-2,5,6,7-tetrahydroinden-4-one

C14H22O3 — CID 146684674

IUPAC(3R,5R,7R)-7-hydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-2,5,6,7-tetrahydroinden-4-one
SMILESC[C@@H]1C[C@@H](O)C2=C(C1=O)[C@](C)(CO)CC2(C)C
InChIInChI=1S/C14H22O3/c1-8-5-9(16)10-11(12(8)17)14(4,7-15)6-13(10,2)3/h8-9,15-16H,5-7H2,1-4H3/t8-,9-,14+/m1/s1
InChIKeyPYIUMRGNHPBYDI-NUPCCRGMSA-N
MW238.33 g/mol
LogP1.68
Rot. Bonds1

About (3R,5R,7R)-7-hydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-2,5,6,7-tetrahydroinden-4-one

(3R,5R,7R)-7-hydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-2,5,6,7-tetrahydroinden-4-one (PubChem CID 146684674) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (3R,5R,7R)-7-hydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-2,5,6,7-tetrahydroinden-4-one.

Molecular Properties

Compound Name(3R,5R,7R)-7-hydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-2,5,6,7-tetrahydroinden-4-one
PubChem CID146684674
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(3R,5R,7R)-7-hydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-2,5,6,7-tetrahydroinden-4-one
SMILESC[C@@H]1C[C@@H](O)C2=C(C1=O)[C@](C)(CO)CC2(C)C
InChIInChI=1S/C14H22O3/c1-8-5-9(16)10-11(12(8)17)14(4,7-15)6-13(10,2)3/h8-9,15-16H,5-7H2,1-4H3/t8-,9-,14+/m1/s1
InChIKeyPYIUMRGNHPBYDI-NUPCCRGMSA-N
XLogP1.68
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R,5R,7R)-7-hydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-2,5,6,7-tetrahydroinden-4-one with MolForge

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Related Compounds

9-Epiblumenol B
CID 14135401
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CID 25200393
rel-(+)-(2'R,4'S)-1',2',3',4'-Tetrahydro-4'-hydroxy-2'-(hydroxymethyl)-2',4'-dimethyl-6'-methylenespiro[cyclopropane-1,5'-[5H]inden]-7'(6'H)-one
CID 10354648
(2S,7S)-7-hydroxy-2-(hydroxymethyl)-2,7-dimethyl-5-methylidenespiro[1,3-dihydroindene-6,1'-cyclopropane]-4-one
CID 10467198
Npc111520
CID 14135402
2-Cyclohexen-1-one, 3-(3-hydroxybutyl)-2,4,4-trimethyl-
CID 520295
Oxysolavetivone
CID 74427721
Cesputularin E
CID 10062665
Cespitularin F
CID 11120662
Cespitularin G
CID 11130380
Cespitularin I
CID 16083135
(4S)-4-Hydroxy-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-EN-1-one
CID 25755223

Frequently Asked Questions

What is the IUPAC name of (3R,5R,7R)-7-hydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-2,5,6,7-tetrahydroinden-4-one?
The IUPAC name of (3R,5R,7R)-7-hydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-2,5,6,7-tetrahydroinden-4-one (CID 146684674) is (3R,5R,7R)-7-hydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-2,5,6,7-tetrahydroinden-4-one.
What is the SMILES notation for (3R,5R,7R)-7-hydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-2,5,6,7-tetrahydroinden-4-one?
The canonical SMILES for (3R,5R,7R)-7-hydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-2,5,6,7-tetrahydroinden-4-one is C[C@@H]1C[C@@H](O)C2=C(C1=O)[C@](C)(CO)CC2(C)C.
What is the InChIKey of (3R,5R,7R)-7-hydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-2,5,6,7-tetrahydroinden-4-one?
The InChIKey is PYIUMRGNHPBYDI-NUPCCRGMSA-N. The full InChI is InChI=1S/C14H22O3/c1-8-5-9(16)10-11(12(8)17)14(4,7-15)6-13(10,2)3/h8-9,15-16H,5-7H2,1-4H3/t8-,9-,14+/m1/s1.
What are the key properties of (3R,5R,7R)-7-hydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-2,5,6,7-tetrahydroinden-4-one?
(3R,5R,7R)-7-hydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-2,5,6,7-tetrahydroinden-4-one has a molecular weight of 238.33 g/mol, XLogP of 1.68, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,7R)-7-hydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-2,5,6,7-tetrahydroinden-4-one is sourced from PubChem (CID 146684674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).