(2S,4S,6R)-2-[(1S)-1-hydroxyethyl]-2,4,6-trimethylcyclohexan-1-one

C11H20O2 — CID 130930693

IUPAC(2S,4S,6R)-2-[(1S)-1-hydroxyethyl]-2,4,6-trimethylcyclohexan-1-one
SMILESC[C@H]1C[C@@H](C)C(=O)[C@](C)([C@H](C)O)C1
InChIInChI=1S/C11H20O2/c1-7-5-8(2)10(13)11(4,6-7)9(3)12/h7-9,12H,5-6H2,1-4H3/t7-,8+,9-,11-/m0/s1
InChIKeyKCVODQPCHRMCRQ-DKIAZLNASA-N
MW184.28 g/mol
LogP2.01
Rot. Bonds1

About (2S,4S,6R)-2-[(1S)-1-hydroxyethyl]-2,4,6-trimethylcyclohexan-1-one

(2S,4S,6R)-2-[(1S)-1-hydroxyethyl]-2,4,6-trimethylcyclohexan-1-one (PubChem CID 130930693) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is (2S,4S,6R)-2-[(1S)-1-hydroxyethyl]-2,4,6-trimethylcyclohexan-1-one.

Molecular Properties

Compound Name(2S,4S,6R)-2-[(1S)-1-hydroxyethyl]-2,4,6-trimethylcyclohexan-1-one
PubChem CID130930693
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name(2S,4S,6R)-2-[(1S)-1-hydroxyethyl]-2,4,6-trimethylcyclohexan-1-one
SMILESC[C@H]1C[C@@H](C)C(=O)[C@](C)([C@H](C)O)C1
InChIInChI=1S/C11H20O2/c1-7-5-8(2)10(13)11(4,6-7)9(3)12/h7-9,12H,5-6H2,1-4H3/t7-,8+,9-,11-/m0/s1
InChIKeyKCVODQPCHRMCRQ-DKIAZLNASA-N
XLogP2.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,5-dimethyl-2-propan-2-ylcyclopentan-1-one
CID 12835446
2-(1-hydroxyethyl)-2,5,5-trimethylcyclopentan-1-one
CID 130038200
2-(1-hydroxyethyl)-2-methylcyclohexan-1-one
CID 72760492
2,2,5-trimethyl-3-(3-methyl-5-propan-2-ylcyclohexyl)cyclopentan-1-one
CID 68570602
5-(1-hydroxyethyl)-5-methylcyclohex-2-ene-1,4-dione
CID 57158792
cis-(2R,6S)-4-hydroxy-2,4,6-trimethylcyclohexan-1-one
CID 91620799
2,2,3,3,5-pentamethylcyclopentan-1-one
CID 86146438
[(1S,5S)-3,3,5-trimethylcyclohexyl] (2S)-2-hydroxypropanoate
CID 76962172
1-[(1S)-1,2,4,5-tetramethylcyclohexyl]ethanol
CID 138606662
3-methyl-5,5-di(propan-2-yl)oxolan-2-one
CID 15522304
3-but-1-enyl-2,2,5-trimethylcyclopentan-1-one
CID 168861670
cis-(1R,2R)-1-[(1R)-1-hydroxyethyl]-2-methylcyclopropane-1-carboxylic acid
CID 15362374

Frequently Asked Questions

What is the IUPAC name of (2S,4S,6R)-2-[(1S)-1-hydroxyethyl]-2,4,6-trimethylcyclohexan-1-one?
The IUPAC name of (2S,4S,6R)-2-[(1S)-1-hydroxyethyl]-2,4,6-trimethylcyclohexan-1-one (CID 130930693) is (2S,4S,6R)-2-[(1S)-1-hydroxyethyl]-2,4,6-trimethylcyclohexan-1-one.
What is the SMILES notation for (2S,4S,6R)-2-[(1S)-1-hydroxyethyl]-2,4,6-trimethylcyclohexan-1-one?
The canonical SMILES for (2S,4S,6R)-2-[(1S)-1-hydroxyethyl]-2,4,6-trimethylcyclohexan-1-one is C[C@H]1C[C@@H](C)C(=O)[C@](C)([C@H](C)O)C1.
What is the InChIKey of (2S,4S,6R)-2-[(1S)-1-hydroxyethyl]-2,4,6-trimethylcyclohexan-1-one?
The InChIKey is KCVODQPCHRMCRQ-DKIAZLNASA-N. The full InChI is InChI=1S/C11H20O2/c1-7-5-8(2)10(13)11(4,6-7)9(3)12/h7-9,12H,5-6H2,1-4H3/t7-,8+,9-,11-/m0/s1.
What are the key properties of (2S,4S,6R)-2-[(1S)-1-hydroxyethyl]-2,4,6-trimethylcyclohexan-1-one?
(2S,4S,6R)-2-[(1S)-1-hydroxyethyl]-2,4,6-trimethylcyclohexan-1-one has a molecular weight of 184.28 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,6R)-2-[(1S)-1-hydroxyethyl]-2,4,6-trimethylcyclohexan-1-one is sourced from PubChem (CID 130930693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).