(3aS,7S,7aR)-7-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-1,3,3a,7a-tetrahydroinden-4-one

C15H24O3 — CID 162860458

IUPAC(3aS,7S,7aR)-7-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-1,3,3a,7a-tetrahydroinden-4-one
SMILESCC1=C(CCO)[C@@](C)(O)[C@@H]2CC(C)(C)C[C@@H]2C1=O
InChIInChI=1S/C15H24O3/c1-9-11(5-6-16)15(4,18)12-8-14(2,3)7-10(12)13(9)17/h10,12,16,18H,5-8H2,1-4H3/t10-,12+,15+/m0/s1
InChIKeyGDXNPLSKAZEDPX-JVLSTEMRSA-N
MW252.35 g/mol
LogP2.07
Rot. Bonds2

About (3aS,7S,7aR)-7-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-1,3,3a,7a-tetrahydroinden-4-one

(3aS,7S,7aR)-7-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-1,3,3a,7a-tetrahydroinden-4-one (PubChem CID 162860458) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (3aS,7S,7aR)-7-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-1,3,3a,7a-tetrahydroinden-4-one.

Molecular Properties

Compound Name(3aS,7S,7aR)-7-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-1,3,3a,7a-tetrahydroinden-4-one
PubChem CID162860458
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(3aS,7S,7aR)-7-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-1,3,3a,7a-tetrahydroinden-4-one
SMILESCC1=C(CCO)[C@@](C)(O)[C@@H]2CC(C)(C)C[C@@H]2C1=O
InChIInChI=1S/C15H24O3/c1-9-11(5-6-16)15(4,18)12-8-14(2,3)7-10(12)13(9)17/h10,12,16,18H,5-8H2,1-4H3/t10-,12+,15+/m0/s1
InChIKeyGDXNPLSKAZEDPX-JVLSTEMRSA-N
XLogP2.07
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3aS,7R,7aR)-7-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-1,3,3a,7a-tetrahydroinden-4-one
CID 162860457
(3aR,7S,7aR)-7-hydroxy-6-(2-hydroxyethyl)-2,2,7-trimethyl-1,3,3a,7a-tetrahydroinden-4-one
CID 162937403
2-hydroxy-3,6,6,7b-tetramethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-4-one
CID 162815677
(3aR,6aS)-2,3,5,5-tetramethyl-3a,4,6,6a-tetrahydropentalen-1-one
CID 11137697
(3aS,6aR)-3,5,5-trimethyl-3a,4,6,6a-tetrahydropentalen-1-one
CID 101187822
3-(12-hydroxydodecyl)-2,4,4-trimethylcyclopent-2-en-1-one
CID 162724276
3-(15-hydroxypentadecyl)-2,4,4-trimethylcyclopent-2-en-1-one
CID 162724302
(3aR,7aR)-2,2,7-trimethyl-3,3a,4,7a-tetrahydro-1H-inden-5-one
CID 11401100
(4S)-4-hydroxy-3-(hydroxymethyl)-2,4-dimethylcyclopent-2-en-1-one
CID 130875375
2-[(2Z,5Z)-6,10,10-trimethyl-2-bicyclo[7.2.0]undeca-2,5-dienyl]ethanol
CID 6437289
(1S,4S,5R)-4-(2-hydroxyethyl)-4-methyl-3-methylidenebicyclo[3.1.0]hexan-2-one
CID 71573633
3-(3-hydroxypropyl)-2,4,4-trimethylcyclohex-2-en-1-one
CID 156666492

Frequently Asked Questions

What is the IUPAC name of (3aS,7S,7aR)-7-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-1,3,3a,7a-tetrahydroinden-4-one?
The IUPAC name of (3aS,7S,7aR)-7-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-1,3,3a,7a-tetrahydroinden-4-one (CID 162860458) is (3aS,7S,7aR)-7-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-1,3,3a,7a-tetrahydroinden-4-one.
What is the SMILES notation for (3aS,7S,7aR)-7-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-1,3,3a,7a-tetrahydroinden-4-one?
The canonical SMILES for (3aS,7S,7aR)-7-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-1,3,3a,7a-tetrahydroinden-4-one is CC1=C(CCO)[C@@](C)(O)[C@@H]2CC(C)(C)C[C@@H]2C1=O.
What is the InChIKey of (3aS,7S,7aR)-7-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-1,3,3a,7a-tetrahydroinden-4-one?
The InChIKey is GDXNPLSKAZEDPX-JVLSTEMRSA-N. The full InChI is InChI=1S/C15H24O3/c1-9-11(5-6-16)15(4,18)12-8-14(2,3)7-10(12)13(9)17/h10,12,16,18H,5-8H2,1-4H3/t10-,12+,15+/m0/s1.
What are the key properties of (3aS,7S,7aR)-7-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-1,3,3a,7a-tetrahydroinden-4-one?
(3aS,7S,7aR)-7-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-1,3,3a,7a-tetrahydroinden-4-one has a molecular weight of 252.35 g/mol, XLogP of 2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7S,7aR)-7-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-1,3,3a,7a-tetrahydroinden-4-one is sourced from PubChem (CID 162860458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).