trans-(1S,2S)-2-[(1R)-1-hydroxy-2,2-dimethylpropyl]-1-(2-phenylethyl)cyclopropan-1-ol

C16H24O2 — CID 101047901

IUPACtrans-(1S,2S)-2-[(1R)-1-hydroxy-2,2-dimethylpropyl]-1-(2-phenylethyl)cyclopropan-1-ol
SMILESCC(C)(C)[C@H](O)[C@@H]1C[C@@]1(O)CCc1ccccc1
InChIInChI=1S/C16H24O2/c1-15(2,3)14(17)13-11-16(13,18)10-9-12-7-5-4-6-8-12/h4-8,13-14,17-18H,9-11H2,1-3H3/t13-,14+,16-/m0/s1
InChIKeyPCRYJPBHPGGTNK-LZWOXQAQSA-N
MW248.37 g/mol
LogP2.78
Rot. Bonds4

About trans-(1S,2S)-2-[(1R)-1-hydroxy-2,2-dimethylpropyl]-1-(2-phenylethyl)cyclopropan-1-ol

trans-(1S,2S)-2-[(1R)-1-hydroxy-2,2-dimethylpropyl]-1-(2-phenylethyl)cyclopropan-1-ol (PubChem CID 101047901) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is trans-(1S,2S)-2-[(1R)-1-hydroxy-2,2-dimethylpropyl]-1-(2-phenylethyl)cyclopropan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[(1R)-1-hydroxy-2,2-dimethylpropyl]-1-(2-phenylethyl)cyclopropan-1-ol
PubChem CID101047901
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Nametrans-(1S,2S)-2-[(1R)-1-hydroxy-2,2-dimethylpropyl]-1-(2-phenylethyl)cyclopropan-1-ol
SMILESCC(C)(C)[C@H](O)[C@@H]1C[C@@]1(O)CCc1ccccc1
InChIInChI=1S/C16H24O2/c1-15(2,3)14(17)13-11-16(13,18)10-9-12-7-5-4-6-8-12/h4-8,13-14,17-18H,9-11H2,1-3H3/t13-,14+,16-/m0/s1
InChIKeyPCRYJPBHPGGTNK-LZWOXQAQSA-N
XLogP2.78
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
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 trans-(1S,2S)-2-[(1R)-1-hydroxy-2,2-dimethylpropyl]-1-(2-phenylethyl)cyclopropan-1-ol?
The IUPAC name of trans-(1S,2S)-2-[(1R)-1-hydroxy-2,2-dimethylpropyl]-1-(2-phenylethyl)cyclopropan-1-ol (CID 101047901) is trans-(1S,2S)-2-[(1R)-1-hydroxy-2,2-dimethylpropyl]-1-(2-phenylethyl)cyclopropan-1-ol.
What is the SMILES notation for trans-(1S,2S)-2-[(1R)-1-hydroxy-2,2-dimethylpropyl]-1-(2-phenylethyl)cyclopropan-1-ol?
The canonical SMILES for trans-(1S,2S)-2-[(1R)-1-hydroxy-2,2-dimethylpropyl]-1-(2-phenylethyl)cyclopropan-1-ol is CC(C)(C)[C@H](O)[C@@H]1C[C@@]1(O)CCc1ccccc1.
What is the InChIKey of trans-(1S,2S)-2-[(1R)-1-hydroxy-2,2-dimethylpropyl]-1-(2-phenylethyl)cyclopropan-1-ol?
The InChIKey is PCRYJPBHPGGTNK-LZWOXQAQSA-N. The full InChI is InChI=1S/C16H24O2/c1-15(2,3)14(17)13-11-16(13,18)10-9-12-7-5-4-6-8-12/h4-8,13-14,17-18H,9-11H2,1-3H3/t13-,14+,16-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[(1R)-1-hydroxy-2,2-dimethylpropyl]-1-(2-phenylethyl)cyclopropan-1-ol?
trans-(1S,2S)-2-[(1R)-1-hydroxy-2,2-dimethylpropyl]-1-(2-phenylethyl)cyclopropan-1-ol has a molecular weight of 248.37 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[(1R)-1-hydroxy-2,2-dimethylpropyl]-1-(2-phenylethyl)cyclopropan-1-ol is sourced from PubChem (CID 101047901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).