(2R,3S,4S,5R)-2,4-diacetyl-3-hexyl-5-hydroxy-5-methylcyclohexan-1-one

C17H28O4 — CID 124823118

IUPAC(2R,3S,4S,5R)-2,4-diacetyl-3-hexyl-5-hydroxy-5-methylcyclohexan-1-one
SMILESCCCCCC[C@@H]1[C@H](C(C)=O)C(=O)C[C@@](C)(O)[C@H]1C(C)=O
InChIInChI=1S/C17H28O4/c1-5-6-7-8-9-13-15(11(2)18)14(20)10-17(4,21)16(13)12(3)19/h13,15-16,21H,5-10H2,1-4H3/t13-,15+,16+,17-/m1/s1
InChIKeyIZGODBBOEQDHGP-BSWAZPDLSA-N
MW296.41 g/mol
LogP2.71
Rot. Bonds7

About (2R,3S,4S,5R)-2,4-diacetyl-3-hexyl-5-hydroxy-5-methylcyclohexan-1-one

(2R,3S,4S,5R)-2,4-diacetyl-3-hexyl-5-hydroxy-5-methylcyclohexan-1-one (PubChem CID 124823118) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2,4-diacetyl-3-hexyl-5-hydroxy-5-methylcyclohexan-1-one.

Molecular Properties

Compound Name(2R,3S,4S,5R)-2,4-diacetyl-3-hexyl-5-hydroxy-5-methylcyclohexan-1-one
PubChem CID124823118
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name(2R,3S,4S,5R)-2,4-diacetyl-3-hexyl-5-hydroxy-5-methylcyclohexan-1-one
SMILESCCCCCC[C@@H]1[C@H](C(C)=O)C(=O)C[C@@](C)(O)[C@H]1C(C)=O
InChIInChI=1S/C17H28O4/c1-5-6-7-8-9-13-15(11(2)18)14(20)10-17(4,21)16(13)12(3)19/h13,15-16,21H,5-10H2,1-4H3/t13-,15+,16+,17-/m1/s1
InChIKeyIZGODBBOEQDHGP-BSWAZPDLSA-N
XLogP2.71
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4R,5R)-2,4-diacetyl-3-[4-(diethylamino)phenyl]-5-hydroxy-5-methylcyclohexan-1-one
CID 92640686
(2R,3S,4R,5R)-2,4-diacetyl-3-(4-chlorophenyl)-5-hydroxy-5-methylcyclohexan-1-one
CID 98171853
(2S,3S,4S,5S)-2,4-diacetyl-3-(3-fluorophenyl)-5-hydroxy-5-methylcyclohexan-1-one
CID 1356402
(2S,3S,4S,5R)-2,4-diacetyl-3-(4-tert-butylphenyl)-5-hydroxy-5-methylcyclohexan-1-one
CID 99736150
1-[(1R,2S,3R)-2-acetyl-3-hydroxy-3-methylcyclopentyl]nonan-1-one
CID 101432557
1-methyl-2-pentylcyclopropan-1-ol
CID 15701982
5,5-dimethyl-2-tetradecanoylcyclohexane-1,3-dione
CID 3760153
2-pentadecylcyclopropan-1-one
CID 70874004
diethyl (1R,2R,3S,4S)-4-hydroxy-2-(3-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 7098752
4-hydroxy-5-octylcyclopentane-1,2,3-trione
CID 90985729
6-decyladamantane-1,3-diol
CID 139994712
15-hexyl-11-hydroxy-8-methyl-14-(2-oxohexanoyl)-4,10-dioxatetracyclo[9.4.0.02,6.08,12]pentadeca-2(6),12-diene-3,5,9-trione
CID 163339369

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-2,4-diacetyl-3-hexyl-5-hydroxy-5-methylcyclohexan-1-one?
The IUPAC name of (2R,3S,4S,5R)-2,4-diacetyl-3-hexyl-5-hydroxy-5-methylcyclohexan-1-one (CID 124823118) is (2R,3S,4S,5R)-2,4-diacetyl-3-hexyl-5-hydroxy-5-methylcyclohexan-1-one.
What is the SMILES notation for (2R,3S,4S,5R)-2,4-diacetyl-3-hexyl-5-hydroxy-5-methylcyclohexan-1-one?
The canonical SMILES for (2R,3S,4S,5R)-2,4-diacetyl-3-hexyl-5-hydroxy-5-methylcyclohexan-1-one is CCCCCC[C@@H]1[C@H](C(C)=O)C(=O)C[C@@](C)(O)[C@H]1C(C)=O.
What is the InChIKey of (2R,3S,4S,5R)-2,4-diacetyl-3-hexyl-5-hydroxy-5-methylcyclohexan-1-one?
The InChIKey is IZGODBBOEQDHGP-BSWAZPDLSA-N. The full InChI is InChI=1S/C17H28O4/c1-5-6-7-8-9-13-15(11(2)18)14(20)10-17(4,21)16(13)12(3)19/h13,15-16,21H,5-10H2,1-4H3/t13-,15+,16+,17-/m1/s1.
What are the key properties of (2R,3S,4S,5R)-2,4-diacetyl-3-hexyl-5-hydroxy-5-methylcyclohexan-1-one?
(2R,3S,4S,5R)-2,4-diacetyl-3-hexyl-5-hydroxy-5-methylcyclohexan-1-one has a molecular weight of 296.41 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-2,4-diacetyl-3-hexyl-5-hydroxy-5-methylcyclohexan-1-one is sourced from PubChem (CID 124823118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).