trans-(3R,5R)-3,5-dimethoxycyclohexan-1-one

C8H14O3 — CID 22213714

IUPACtrans-(3R,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-/m0/s1
InChIKeyPMQLPPDWMOUCAJ-YUMQZZPRSA-N
MW158.20 g/mol
LogP0.77
Rot. Bonds2

About trans-(3R,5R)-3,5-dimethoxycyclohexan-1-one

trans-(3R,5R)-3,5-dimethoxycyclohexan-1-one (PubChem CID 22213714) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is trans-(3R,5R)-3,5-dimethoxycyclohexan-1-one.

Molecular Properties

Compound Nametrans-(3R,5R)-3,5-dimethoxycyclohexan-1-one
PubChem CID22213714
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Nametrans-(3R,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-/m0/s1
InChIKeyPMQLPPDWMOUCAJ-YUMQZZPRSA-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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Frequently Asked Questions

What is the IUPAC name of trans-(3R,5R)-3,5-dimethoxycyclohexan-1-one?
The IUPAC name of trans-(3R,5R)-3,5-dimethoxycyclohexan-1-one (CID 22213714) is trans-(3R,5R)-3,5-dimethoxycyclohexan-1-one.
What is the SMILES notation for trans-(3R,5R)-3,5-dimethoxycyclohexan-1-one?
The canonical SMILES for trans-(3R,5R)-3,5-dimethoxycyclohexan-1-one is CO[C@H]1CC(=O)C[C@H](OC)C1.
What is the InChIKey of trans-(3R,5R)-3,5-dimethoxycyclohexan-1-one?
The InChIKey is PMQLPPDWMOUCAJ-YUMQZZPRSA-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-/m0/s1.
What are the key properties of trans-(3R,5R)-3,5-dimethoxycyclohexan-1-one?
trans-(3R,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 trans-(3R,5R)-3,5-dimethoxycyclohexan-1-one is sourced from PubChem (CID 22213714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).