1-[(3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2-methylpropan-1-one

C11H20O3 — CID 163879903

IUPAC1-[(3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2-methylpropan-1-one
SMILESCO[C@@H]1CC(C(=O)C(C)C)CC[C@H]1O
InChIInChI=1S/C11H20O3/c1-7(2)11(13)8-4-5-9(12)10(6-8)14-3/h7-10,12H,4-6H2,1-3H3/t8?,9-,10-/m1/s1
InChIKeyPSFLIHXPAFZOKD-VXRWAFEHSA-N
MW200.28 g/mol
LogP1.39
Rot. Bonds3

About 1-[(3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2-methylpropan-1-one

1-[(3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2-methylpropan-1-one (PubChem CID 163879903) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is 1-[(3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2-methylpropan-1-one
PubChem CID163879903
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name1-[(3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2-methylpropan-1-one
SMILESCO[C@@H]1CC(C(=O)C(C)C)CC[C@H]1O
InChIInChI=1S/C11H20O3/c1-7(2)11(13)8-4-5-9(12)10(6-8)14-3/h7-10,12H,4-6H2,1-3H3/t8?,9-,10-/m1/s1
InChIKeyPSFLIHXPAFZOKD-VXRWAFEHSA-N
XLogP1.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,3S,4R)-4-hydroxy-3-methoxycyclohexane-1-carboxylic acid
CID 139598760
propan-2-yl (E)-3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoate
CID 140801871
(1R,3R,4S)-4-hydroxy-3-methoxy-N-[(2-methoxyphenyl)methyl]cyclohexane-1-carboxamide
CID 135102017
(1R,3R,4S)-N-(9H-fluoren-9-yl)-4-hydroxy-3-methoxycyclohexane-1-carboxamide
CID 135102555
(1R,3R,4S)-N-[(3,5-difluorophenyl)methyl]-4-hydroxy-3-methoxycyclohexane-1-carboxamide
CID 135096509
(3,4-dihydroxycyclohexyl)-(2,4-dihydroxy-6-methoxycyclohexyl)methanone
CID 140693015
1-[4-(methoxymethyl)cyclohexyl]-2-methylpropan-1-one
CID 166111938
methyl 3-bromo-4-hydroxycyclohexane-1-carboxylate
CID 59143766
(1R,3R,4S)-4-hydroxy-3-methoxy-N-(1-phenylcyclopropyl)cyclohexane-1-carboxamide
CID 135088329
3-methoxy-4-(2-methoxypropan-2-yl)cyclohexane-1-carboxylic acid
CID 140646844
(1R,3R,4S)-N-cyclopropyl-4-hydroxy-N-[(3-hydroxyphenyl)methyl]-3-methoxycyclohexane-1-carboxamide
CID 135119364
2-methyl-1-[2-(2-methylpropanoyl)cyclobutyl]propan-1-one
CID 176639154

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2-methylpropan-1-one?
The IUPAC name of 1-[(3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2-methylpropan-1-one (CID 163879903) is 1-[(3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2-methylpropan-1-one is CO[C@@H]1CC(C(=O)C(C)C)CC[C@H]1O.
What is the InChIKey of 1-[(3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2-methylpropan-1-one?
The InChIKey is PSFLIHXPAFZOKD-VXRWAFEHSA-N. The full InChI is InChI=1S/C11H20O3/c1-7(2)11(13)8-4-5-9(12)10(6-8)14-3/h7-10,12H,4-6H2,1-3H3/t8?,9-,10-/m1/s1.
What are the key properties of 1-[(3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2-methylpropan-1-one?
1-[(3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2-methylpropan-1-one has a molecular weight of 200.28 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2-methylpropan-1-one is sourced from PubChem (CID 163879903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).