(1S)-1-[(1R,2R)-2-(3,5-dimethoxyphenyl)cyclopropyl]ethanol

C13H18O3 — CID 124552588

IUPAC(1S)-1-[(1R,2R)-2-(3,5-dimethoxyphenyl)cyclopropyl]ethanol
SMILESCOc1cc(OC)cc([C@@H]2C[C@H]2[C@H](C)O)c1
InChIInChI=1S/C13H18O3/c1-8(14)12-7-13(12)9-4-10(15-2)6-11(5-9)16-3/h4-6,8,12-14H,7H2,1-3H3/t8-,12-,13-/m0/s1
InChIKeyXIQGGSRGDTUMQB-HJIKLVIJSA-N
MW222.28 g/mol
LogP2.19
Rot. Bonds4

About (1S)-1-[(1R,2R)-2-(3,5-dimethoxyphenyl)cyclopropyl]ethanol

(1S)-1-[(1R,2R)-2-(3,5-dimethoxyphenyl)cyclopropyl]ethanol (PubChem CID 124552588) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (1S)-1-[(1R,2R)-2-(3,5-dimethoxyphenyl)cyclopropyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[(1R,2R)-2-(3,5-dimethoxyphenyl)cyclopropyl]ethanol
PubChem CID124552588
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(1S)-1-[(1R,2R)-2-(3,5-dimethoxyphenyl)cyclopropyl]ethanol
SMILESCOc1cc(OC)cc([C@@H]2C[C@H]2[C@H](C)O)c1
InChIInChI=1S/C13H18O3/c1-8(14)12-7-13(12)9-4-10(15-2)6-11(5-9)16-3/h4-6,8,12-14H,7H2,1-3H3/t8-,12-,13-/m0/s1
InChIKeyXIQGGSRGDTUMQB-HJIKLVIJSA-N
XLogP2.19
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-[(1S,2R)-2-(3,5-dimethoxyphenyl)cyclopropyl]ethanol
CID 124669183
(1R)-1-[(1S,2S)-2-(3,5-dimethoxyphenyl)cyclopropyl]ethanamine
CID 29079111
1-[2-(3-methoxyphenyl)cyclopropyl]ethanol
CID 43828915
(1S)-1-[(1R,2S)-2-(4-methoxyphenyl)cyclopropyl]ethanol
CID 92993338
(1R)-1-[(1S,2R)-2-(3,4-dimethoxyphenyl)cyclopropyl]ethanol
CID 28912472
(1S)-1-[(1S,2R)-2-(2,5-dimethoxyphenyl)cyclopropyl]ethanol
CID 124552575
trans-(1S,2S)-2-(3,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 93299452
(1R)-1-[(1S,2S)-2-(4-methylphenyl)cyclopropyl]ethanol
CID 28912369
(1R)-1-[(1R,2R)-2-(3-methoxyphenyl)cyclopropyl]ethanamine
CID 28912399
(1R)-1-[(1S,2S)-2-(3,4-dimethylphenyl)cyclopropyl]ethanol
CID 95002894
1-[2-(3-chlorophenyl)cyclopropyl]ethanol
CID 53275693
(1R)-1-[(1S,2S)-2-(4-ethylphenyl)cyclopropyl]ethanol
CID 28912216

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(1R,2R)-2-(3,5-dimethoxyphenyl)cyclopropyl]ethanol?
The IUPAC name of (1S)-1-[(1R,2R)-2-(3,5-dimethoxyphenyl)cyclopropyl]ethanol (CID 124552588) is (1S)-1-[(1R,2R)-2-(3,5-dimethoxyphenyl)cyclopropyl]ethanol.
What is the SMILES notation for (1S)-1-[(1R,2R)-2-(3,5-dimethoxyphenyl)cyclopropyl]ethanol?
The canonical SMILES for (1S)-1-[(1R,2R)-2-(3,5-dimethoxyphenyl)cyclopropyl]ethanol is COc1cc(OC)cc([C@@H]2C[C@H]2[C@H](C)O)c1.
What is the InChIKey of (1S)-1-[(1R,2R)-2-(3,5-dimethoxyphenyl)cyclopropyl]ethanol?
The InChIKey is XIQGGSRGDTUMQB-HJIKLVIJSA-N. The full InChI is InChI=1S/C13H18O3/c1-8(14)12-7-13(12)9-4-10(15-2)6-11(5-9)16-3/h4-6,8,12-14H,7H2,1-3H3/t8-,12-,13-/m0/s1.
What are the key properties of (1S)-1-[(1R,2R)-2-(3,5-dimethoxyphenyl)cyclopropyl]ethanol?
(1S)-1-[(1R,2R)-2-(3,5-dimethoxyphenyl)cyclopropyl]ethanol has a molecular weight of 222.28 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(1R,2R)-2-(3,5-dimethoxyphenyl)cyclopropyl]ethanol is sourced from PubChem (CID 124552588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).