cis-(3S,5R)-3,5-dimethoxycyclohexan-1-one

C8H14O3 — CID 22213713

IUPACcis-(3S,5R)-3,5-dimethoxycyclohexan-1-one
SMILESCO[C@@H]1CC(=O)C[C@H](OC)C1
InChIInChI=1S/C8H14O3/c1-10-7-3-6(9)4-8(5-7)11-2/h7-8H,3-5H2,1-2H3/t7-,8+
InChIKeyPMQLPPDWMOUCAJ-OCAPTIKFSA-N
MW158.20 g/mol
LogP0.77
Rot. Bonds2

About cis-(3S,5R)-3,5-dimethoxycyclohexan-1-one

cis-(3S,5R)-3,5-dimethoxycyclohexan-1-one (PubChem CID 22213713) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is cis-(3S,5R)-3,5-dimethoxycyclohexan-1-one.

Molecular Properties

Compound Namecis-(3S,5R)-3,5-dimethoxycyclohexan-1-one
PubChem CID22213713
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Namecis-(3S,5R)-3,5-dimethoxycyclohexan-1-one
SMILESCO[C@@H]1CC(=O)C[C@H](OC)C1
InChIInChI=1S/C8H14O3/c1-10-7-3-6(9)4-8(5-7)11-2/h7-8H,3-5H2,1-2H3/t7-,8+
InChIKeyPMQLPPDWMOUCAJ-OCAPTIKFSA-N
XLogP0.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-Methoxycyclohexan-1-one
CID 534824
3,5-Dimethoxycyclohexan-1-one
CID 547254
CID 164667516
CID 164667516
CID 164667517
CID 164667517
CID 164667518
CID 164667518
Cyclohexanone, 3,5-dimethoxy-, trans-
CID 22213714
[(1R,3R)-3-acetyloxy-5-oxocyclohexyl] acetate
CID 23245527
(1S,3S)-acetic acid 3-acetoxy-5-oxo-cyclohexyl ester
CID 11264354
3-Ethoxycyclohexan-1-one
CID 14493652
(3-Acetyloxy-5-oxocyclohexyl) acetate
CID 72775386
(3R)-3-methoxycyclohexan-1-one
CID 86312357
[(1R,3S)-3-acetyloxy-5-oxocyclohexyl] acetate
CID 124123964

Frequently Asked Questions

What is the IUPAC name of cis-(3S,5R)-3,5-dimethoxycyclohexan-1-one?
The IUPAC name of cis-(3S,5R)-3,5-dimethoxycyclohexan-1-one (CID 22213713) is cis-(3S,5R)-3,5-dimethoxycyclohexan-1-one.
What is the SMILES notation for cis-(3S,5R)-3,5-dimethoxycyclohexan-1-one?
The canonical SMILES for cis-(3S,5R)-3,5-dimethoxycyclohexan-1-one is CO[C@@H]1CC(=O)C[C@H](OC)C1.
What is the InChIKey of cis-(3S,5R)-3,5-dimethoxycyclohexan-1-one?
The InChIKey is PMQLPPDWMOUCAJ-OCAPTIKFSA-N. The full InChI is InChI=1S/C8H14O3/c1-10-7-3-6(9)4-8(5-7)11-2/h7-8H,3-5H2,1-2H3/t7-,8+.
What are the key properties of cis-(3S,5R)-3,5-dimethoxycyclohexan-1-one?
cis-(3S,5R)-3,5-dimethoxycyclohexan-1-one has a molecular weight of 158.20 g/mol, XLogP of 0.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3S,5R)-3,5-dimethoxycyclohexan-1-one is sourced from PubChem (CID 22213713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).