(1S,2R,4S)-2-benzyl-7,7-dimethylcycloheptane-1,4-diol

C16H24O2 — CID 102291844

IUPAC(1S,2R,4S)-2-benzyl-7,7-dimethylcycloheptane-1,4-diol
SMILESCC1(C)CC[C@H](O)C[C@@H](Cc2ccccc2)[C@@H]1O
InChIInChI=1S/C16H24O2/c1-16(2)9-8-14(17)11-13(15(16)18)10-12-6-4-3-5-7-12/h3-7,13-15,17-18H,8-11H2,1-2H3/t13-,14+,15+/m1/s1
InChIKeyWUWKSEBZCRAGKU-ILXRZTDVSA-N
MW248.37 g/mol
LogP2.78
Rot. Bonds2

About (1S,2R,4S)-2-benzyl-7,7-dimethylcycloheptane-1,4-diol

(1S,2R,4S)-2-benzyl-7,7-dimethylcycloheptane-1,4-diol (PubChem CID 102291844) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is (1S,2R,4S)-2-benzyl-7,7-dimethylcycloheptane-1,4-diol.

Molecular Properties

Compound Name(1S,2R,4S)-2-benzyl-7,7-dimethylcycloheptane-1,4-diol
PubChem CID102291844
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name(1S,2R,4S)-2-benzyl-7,7-dimethylcycloheptane-1,4-diol
SMILESCC1(C)CC[C@H](O)C[C@@H](Cc2ccccc2)[C@@H]1O
InChIInChI=1S/C16H24O2/c1-16(2)9-8-14(17)11-13(15(16)18)10-12-6-4-3-5-7-12/h3-7,13-15,17-18H,8-11H2,1-2H3/t13-,14+,15+/m1/s1
InChIKeyWUWKSEBZCRAGKU-ILXRZTDVSA-N
XLogP2.78
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S)-2-benzyl-7,7-dimethylcycloheptane-1,4-diol?
The IUPAC name of (1S,2R,4S)-2-benzyl-7,7-dimethylcycloheptane-1,4-diol (CID 102291844) is (1S,2R,4S)-2-benzyl-7,7-dimethylcycloheptane-1,4-diol.
What is the SMILES notation for (1S,2R,4S)-2-benzyl-7,7-dimethylcycloheptane-1,4-diol?
The canonical SMILES for (1S,2R,4S)-2-benzyl-7,7-dimethylcycloheptane-1,4-diol is CC1(C)CC[C@H](O)C[C@@H](Cc2ccccc2)[C@@H]1O.
What is the InChIKey of (1S,2R,4S)-2-benzyl-7,7-dimethylcycloheptane-1,4-diol?
The InChIKey is WUWKSEBZCRAGKU-ILXRZTDVSA-N. The full InChI is InChI=1S/C16H24O2/c1-16(2)9-8-14(17)11-13(15(16)18)10-12-6-4-3-5-7-12/h3-7,13-15,17-18H,8-11H2,1-2H3/t13-,14+,15+/m1/s1.
What are the key properties of (1S,2R,4S)-2-benzyl-7,7-dimethylcycloheptane-1,4-diol?
(1S,2R,4S)-2-benzyl-7,7-dimethylcycloheptane-1,4-diol has a molecular weight of 248.37 g/mol, XLogP of 2.78, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S)-2-benzyl-7,7-dimethylcycloheptane-1,4-diol is sourced from PubChem (CID 102291844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).