(1S,2S,3R)-3-(phenylmethoxymethyl)-2-prop-2-enylcyclohexan-1-ol

C17H24O2 — CID 102008593

IUPAC(1S,2S,3R)-3-(phenylmethoxymethyl)-2-prop-2-enylcyclohexan-1-ol
SMILESC=CC[C@H]1[C@H](COCc2ccccc2)CCC[C@@H]1O
InChIInChI=1S/C17H24O2/c1-2-7-16-15(10-6-11-17(16)18)13-19-12-14-8-4-3-5-9-14/h2-5,8-9,15-18H,1,6-7,10-13H2/t15-,16-,17-/m0/s1
InChIKeyUMDGDWMHSGRGHB-ULQDDVLXSA-N
MW260.38 g/mol
LogP3.56
Rot. Bonds6

About (1S,2S,3R)-3-(phenylmethoxymethyl)-2-prop-2-enylcyclohexan-1-ol

(1S,2S,3R)-3-(phenylmethoxymethyl)-2-prop-2-enylcyclohexan-1-ol (PubChem CID 102008593) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is (1S,2S,3R)-3-(phenylmethoxymethyl)-2-prop-2-enylcyclohexan-1-ol.

Molecular Properties

Compound Name(1S,2S,3R)-3-(phenylmethoxymethyl)-2-prop-2-enylcyclohexan-1-ol
PubChem CID102008593
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name(1S,2S,3R)-3-(phenylmethoxymethyl)-2-prop-2-enylcyclohexan-1-ol
SMILESC=CC[C@H]1[C@H](COCc2ccccc2)CCC[C@@H]1O
InChIInChI=1S/C17H24O2/c1-2-7-16-15(10-6-11-17(16)18)13-19-12-14-8-4-3-5-9-14/h2-5,8-9,15-18H,1,6-7,10-13H2/t15-,16-,17-/m0/s1
InChIKeyUMDGDWMHSGRGHB-ULQDDVLXSA-N
XLogP3.56
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(phenylmethoxymethyl)-2-propylcycloheptan-1-ol
CID 101018267
(2S,6S)-2-(phenylmethoxymethyl)-6-prop-2-enyloxane
CID 11622905
[(1S,2S)-2-ethenylcyclopropyl]methoxymethylbenzene
CID 15816056
2-fluoro-3-(phenylmethoxymethyl)cyclobutan-1-ol
CID 57425831
(2R,3R,4S,5R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-prop-2-enyloxolane
CID 11048522
(2S,3R,4R,5R)-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)-3-prop-2-enyloxolane
CID 166519075
[4-(phenylmethoxymethyl)cyclohexyl]methoxymethylbenzene
CID 100982245
(2S)-2-(phenylmethoxymethyl)-1-prop-2-enylpyrrolidine
CID 11817116
4-(phenylmethoxymethyl)cyclopentane-1,2-diol
CID 12717277
trans-(1R,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylic acid
CID 86340040
(2R)-1-[(2R,6R)-2,6-bis(phenylmethoxymethyl)piperidin-1-yl]-2-methylpent-4-en-1-one
CID 14788306
5-(phenylmethoxymethyl)-3-prop-2-enyloxolane-2-thione
CID 14373651

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R)-3-(phenylmethoxymethyl)-2-prop-2-enylcyclohexan-1-ol?
The IUPAC name of (1S,2S,3R)-3-(phenylmethoxymethyl)-2-prop-2-enylcyclohexan-1-ol (CID 102008593) is (1S,2S,3R)-3-(phenylmethoxymethyl)-2-prop-2-enylcyclohexan-1-ol.
What is the SMILES notation for (1S,2S,3R)-3-(phenylmethoxymethyl)-2-prop-2-enylcyclohexan-1-ol?
The canonical SMILES for (1S,2S,3R)-3-(phenylmethoxymethyl)-2-prop-2-enylcyclohexan-1-ol is C=CC[C@H]1[C@H](COCc2ccccc2)CCC[C@@H]1O.
What is the InChIKey of (1S,2S,3R)-3-(phenylmethoxymethyl)-2-prop-2-enylcyclohexan-1-ol?
The InChIKey is UMDGDWMHSGRGHB-ULQDDVLXSA-N. The full InChI is InChI=1S/C17H24O2/c1-2-7-16-15(10-6-11-17(16)18)13-19-12-14-8-4-3-5-9-14/h2-5,8-9,15-18H,1,6-7,10-13H2/t15-,16-,17-/m0/s1.
What are the key properties of (1S,2S,3R)-3-(phenylmethoxymethyl)-2-prop-2-enylcyclohexan-1-ol?
(1S,2S,3R)-3-(phenylmethoxymethyl)-2-prop-2-enylcyclohexan-1-ol has a molecular weight of 260.38 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R)-3-(phenylmethoxymethyl)-2-prop-2-enylcyclohexan-1-ol is sourced from PubChem (CID 102008593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).