(2S,3S,6S)-2-(2-methoxybenzoyl)-3-methyl-6-propan-2-ylcyclohexan-1-one

C18H24O3 — CID 100907678

IUPAC(2S,3S,6S)-2-(2-methoxybenzoyl)-3-methyl-6-propan-2-ylcyclohexan-1-one
SMILESCOc1ccccc1C(=O)[C@@H]1C(=O)[C@H](C(C)C)CC[C@@H]1C
InChIInChI=1S/C18H24O3/c1-11(2)13-10-9-12(3)16(17(13)19)18(20)14-7-5-6-8-15(14)21-4/h5-8,11-13,16H,9-10H2,1-4H3/t12-,13-,16-/m0/s1
InChIKeySVOQHHZZAAXCHG-XEZPLFJOSA-N
MW288.39 g/mol
LogP3.77
Rot. Bonds4

About (2S,3S,6S)-2-(2-methoxybenzoyl)-3-methyl-6-propan-2-ylcyclohexan-1-one

(2S,3S,6S)-2-(2-methoxybenzoyl)-3-methyl-6-propan-2-ylcyclohexan-1-one (PubChem CID 100907678) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is (2S,3S,6S)-2-(2-methoxybenzoyl)-3-methyl-6-propan-2-ylcyclohexan-1-one.

Molecular Properties

Compound Name(2S,3S,6S)-2-(2-methoxybenzoyl)-3-methyl-6-propan-2-ylcyclohexan-1-one
PubChem CID100907678
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Name(2S,3S,6S)-2-(2-methoxybenzoyl)-3-methyl-6-propan-2-ylcyclohexan-1-one
SMILESCOc1ccccc1C(=O)[C@@H]1C(=O)[C@H](C(C)C)CC[C@@H]1C
InChIInChI=1S/C18H24O3/c1-11(2)13-10-9-12(3)16(17(13)19)18(20)14-7-5-6-8-15(14)21-4/h5-8,11-13,16H,9-10H2,1-4H3/t12-,13-,16-/m0/s1
InChIKeySVOQHHZZAAXCHG-XEZPLFJOSA-N
XLogP3.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-methoxyphenyl)-(2-methylcyclobutyl)methanone
CID 71020472
3-(2-methoxybenzoyl)oxan-4-one
CID 169498745
cyclooctyl-(2-methoxyphenyl)methanone
CID 80602820
(2,2-dimethylcyclopropyl)-(2-methoxyphenyl)methanone
CID 107003800
2-(2-methoxybenzoyl)cyclopentane-1-carboxylic acid
CID 53411585
6-bicyclo[3.1.0]hexanyl-(2-methoxyphenyl)methanone
CID 114962813
2-methoxybenzoic acid;bis(propan-2-ol)
CID 130236181
(2-methoxyphenyl)-(8-oxabicyclo[3.2.1]octan-3-yl)methanone
CID 171944243
(2-methoxyphenyl)-piperidin-4-ylmethanone
CID 20613843
methyl 4-(2-methoxybenzoyl)cyclohexane-1-carboxylate
CID 67302137
(2-methoxyphenyl)-(4-methylpiperidin-1-yl)methanone
CID 5149560
2-(cycloheptylamino)-1-(2-methoxyphenyl)propan-1-one
CID 82100983

Frequently Asked Questions

What is the IUPAC name of (2S,3S,6S)-2-(2-methoxybenzoyl)-3-methyl-6-propan-2-ylcyclohexan-1-one?
The IUPAC name of (2S,3S,6S)-2-(2-methoxybenzoyl)-3-methyl-6-propan-2-ylcyclohexan-1-one (CID 100907678) is (2S,3S,6S)-2-(2-methoxybenzoyl)-3-methyl-6-propan-2-ylcyclohexan-1-one.
What is the SMILES notation for (2S,3S,6S)-2-(2-methoxybenzoyl)-3-methyl-6-propan-2-ylcyclohexan-1-one?
The canonical SMILES for (2S,3S,6S)-2-(2-methoxybenzoyl)-3-methyl-6-propan-2-ylcyclohexan-1-one is COc1ccccc1C(=O)[C@@H]1C(=O)[C@H](C(C)C)CC[C@@H]1C.
What is the InChIKey of (2S,3S,6S)-2-(2-methoxybenzoyl)-3-methyl-6-propan-2-ylcyclohexan-1-one?
The InChIKey is SVOQHHZZAAXCHG-XEZPLFJOSA-N. The full InChI is InChI=1S/C18H24O3/c1-11(2)13-10-9-12(3)16(17(13)19)18(20)14-7-5-6-8-15(14)21-4/h5-8,11-13,16H,9-10H2,1-4H3/t12-,13-,16-/m0/s1.
What are the key properties of (2S,3S,6S)-2-(2-methoxybenzoyl)-3-methyl-6-propan-2-ylcyclohexan-1-one?
(2S,3S,6S)-2-(2-methoxybenzoyl)-3-methyl-6-propan-2-ylcyclohexan-1-one has a molecular weight of 288.39 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,6S)-2-(2-methoxybenzoyl)-3-methyl-6-propan-2-ylcyclohexan-1-one is sourced from PubChem (CID 100907678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).