cis-(1R,2S)-2,4-dimethoxy-3,5-dimethylcycloheptan-1-ol

C11H22O3 — CID 130360949

IUPACcis-(1R,2S)-2,4-dimethoxy-3,5-dimethylcycloheptan-1-ol
SMILESCOC1C(C)CC[C@@H](O)[C@@H](OC)C1C
InChIInChI=1S/C11H22O3/c1-7-5-6-9(12)11(14-4)8(2)10(7)13-3/h7-12H,5-6H2,1-4H3/t7?,8?,9-,10?,11+/m1/s1
InChIKeyOBPJVTAEKJBARF-SDBDODODSA-N
MW202.29 g/mol
LogP1.44
Rot. Bonds2

About cis-(1R,2S)-2,4-dimethoxy-3,5-dimethylcycloheptan-1-ol

cis-(1R,2S)-2,4-dimethoxy-3,5-dimethylcycloheptan-1-ol (PubChem CID 130360949) has the molecular formula C11H22O3 and a molecular weight of 202.29 g/mol. Its IUPAC name is cis-(1R,2S)-2,4-dimethoxy-3,5-dimethylcycloheptan-1-ol.

Molecular Properties

Compound Namecis-(1R,2S)-2,4-dimethoxy-3,5-dimethylcycloheptan-1-ol
PubChem CID130360949
Molecular FormulaC11H22O3
Molecular Weight202.29 g/mol
Exact Mass202.16
IUPAC Namecis-(1R,2S)-2,4-dimethoxy-3,5-dimethylcycloheptan-1-ol
SMILESCOC1C(C)CC[C@@H](O)[C@@H](OC)C1C
InChIInChI=1S/C11H22O3/c1-7-5-6-9(12)11(14-4)8(2)10(7)13-3/h7-12H,5-6H2,1-4H3/t7?,8?,9-,10?,11+/m1/s1
InChIKeyOBPJVTAEKJBARF-SDBDODODSA-N
XLogP1.44
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.29
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2,4-dimethoxy-3,5-dimethylcycloheptan-1-ol?
The IUPAC name of cis-(1R,2S)-2,4-dimethoxy-3,5-dimethylcycloheptan-1-ol (CID 130360949) is cis-(1R,2S)-2,4-dimethoxy-3,5-dimethylcycloheptan-1-ol.
What is the SMILES notation for cis-(1R,2S)-2,4-dimethoxy-3,5-dimethylcycloheptan-1-ol?
The canonical SMILES for cis-(1R,2S)-2,4-dimethoxy-3,5-dimethylcycloheptan-1-ol is COC1C(C)CC[C@@H](O)[C@@H](OC)C1C.
What is the InChIKey of cis-(1R,2S)-2,4-dimethoxy-3,5-dimethylcycloheptan-1-ol?
The InChIKey is OBPJVTAEKJBARF-SDBDODODSA-N. The full InChI is InChI=1S/C11H22O3/c1-7-5-6-9(12)11(14-4)8(2)10(7)13-3/h7-12H,5-6H2,1-4H3/t7?,8?,9-,10?,11+/m1/s1.
What are the key properties of cis-(1R,2S)-2,4-dimethoxy-3,5-dimethylcycloheptan-1-ol?
cis-(1R,2S)-2,4-dimethoxy-3,5-dimethylcycloheptan-1-ol has a molecular weight of 202.29 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2,4-dimethoxy-3,5-dimethylcycloheptan-1-ol is sourced from PubChem (CID 130360949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).