(1S,2R,3R,4S)-2-(4-methoxyphenyl)-1,3-dimethylcycloheptane-1,4-diol

C16H24O3 — CID 164678871

IUPAC(1S,2R,3R,4S)-2-(4-methoxyphenyl)-1,3-dimethylcycloheptane-1,4-diol
SMILESCOc1ccc([C@H]2[C@@H](C)[C@@H](O)CCC[C@]2(C)O)cc1
InChIInChI=1S/C16H24O3/c1-11-14(17)5-4-10-16(2,18)15(11)12-6-8-13(19-3)9-7-12/h6-9,11,14-15,17-18H,4-5,10H2,1-3H3/t11-,14-,15+,16-/m0/s1
InChIKeyAHFCVSUZYWXGRW-KSYCFECVSA-N
MW264.37 g/mol
LogP2.71
Rot. Bonds2

About (1S,2R,3R,4S)-2-(4-methoxyphenyl)-1,3-dimethylcycloheptane-1,4-diol

(1S,2R,3R,4S)-2-(4-methoxyphenyl)-1,3-dimethylcycloheptane-1,4-diol (PubChem CID 164678871) has the molecular formula C16H24O3 and a molecular weight of 264.37 g/mol. Its IUPAC name is (1S,2R,3R,4S)-2-(4-methoxyphenyl)-1,3-dimethylcycloheptane-1,4-diol.

Molecular Properties

Compound Name(1S,2R,3R,4S)-2-(4-methoxyphenyl)-1,3-dimethylcycloheptane-1,4-diol
PubChem CID164678871
Molecular FormulaC16H24O3
Molecular Weight264.37 g/mol
Exact Mass264.17
IUPAC Name(1S,2R,3R,4S)-2-(4-methoxyphenyl)-1,3-dimethylcycloheptane-1,4-diol
SMILESCOc1ccc([C@H]2[C@@H](C)[C@@H](O)CCC[C@]2(C)O)cc1
InChIInChI=1S/C16H24O3/c1-11-14(17)5-4-10-16(2,18)15(11)12-6-8-13(19-3)9-7-12/h6-9,11,14-15,17-18H,4-5,10H2,1-3H3/t11-,14-,15+,16-/m0/s1
InChIKeyAHFCVSUZYWXGRW-KSYCFECVSA-N
XLogP2.71
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S)-2-(4-methoxyphenyl)-1,3-dimethylcycloheptane-1,4-diol?
The IUPAC name of (1S,2R,3R,4S)-2-(4-methoxyphenyl)-1,3-dimethylcycloheptane-1,4-diol (CID 164678871) is (1S,2R,3R,4S)-2-(4-methoxyphenyl)-1,3-dimethylcycloheptane-1,4-diol.
What is the SMILES notation for (1S,2R,3R,4S)-2-(4-methoxyphenyl)-1,3-dimethylcycloheptane-1,4-diol?
The canonical SMILES for (1S,2R,3R,4S)-2-(4-methoxyphenyl)-1,3-dimethylcycloheptane-1,4-diol is COc1ccc([C@H]2[C@@H](C)[C@@H](O)CCC[C@]2(C)O)cc1.
What is the InChIKey of (1S,2R,3R,4S)-2-(4-methoxyphenyl)-1,3-dimethylcycloheptane-1,4-diol?
The InChIKey is AHFCVSUZYWXGRW-KSYCFECVSA-N. The full InChI is InChI=1S/C16H24O3/c1-11-14(17)5-4-10-16(2,18)15(11)12-6-8-13(19-3)9-7-12/h6-9,11,14-15,17-18H,4-5,10H2,1-3H3/t11-,14-,15+,16-/m0/s1.
What are the key properties of (1S,2R,3R,4S)-2-(4-methoxyphenyl)-1,3-dimethylcycloheptane-1,4-diol?
(1S,2R,3R,4S)-2-(4-methoxyphenyl)-1,3-dimethylcycloheptane-1,4-diol has a molecular weight of 264.37 g/mol, XLogP of 2.71, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4S)-2-(4-methoxyphenyl)-1,3-dimethylcycloheptane-1,4-diol is sourced from PubChem (CID 164678871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).