(1S,2R)-2,3-dimethyl-1-phenylbut-3-ene-1,2-diol

C12H16O2 — CID 101475003

IUPAC(1S,2R)-2,3-dimethyl-1-phenylbut-3-ene-1,2-diol
SMILESC=C(C)[C@@](C)(O)[C@@H](O)c1ccccc1
InChIInChI=1S/C12H16O2/c1-9(2)12(3,14)11(13)10-7-5-4-6-8-10/h4-8,11,13-14H,1H2,2-3H3/t11-,12+/m0/s1
InChIKeyUZGJTPNZLPDHDK-NWDGAFQWSA-N
MW192.26 g/mol
LogP2.05
Rot. Bonds3

About (1S,2R)-2,3-dimethyl-1-phenylbut-3-ene-1,2-diol

(1S,2R)-2,3-dimethyl-1-phenylbut-3-ene-1,2-diol (PubChem CID 101475003) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is (1S,2R)-2,3-dimethyl-1-phenylbut-3-ene-1,2-diol.

Molecular Properties

Compound Name(1S,2R)-2,3-dimethyl-1-phenylbut-3-ene-1,2-diol
PubChem CID101475003
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name(1S,2R)-2,3-dimethyl-1-phenylbut-3-ene-1,2-diol
SMILESC=C(C)[C@@](C)(O)[C@@H](O)c1ccccc1
InChIInChI=1S/C12H16O2/c1-9(2)12(3,14)11(13)10-7-5-4-6-8-10/h4-8,11,13-14H,1H2,2-3H3/t11-,12+/m0/s1
InChIKeyUZGJTPNZLPDHDK-NWDGAFQWSA-N
XLogP2.05
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4-dihydroxy-3-methyl-4-phenylbutan-2-one
CID 15758929
(3R,4R)-2,3-dimethyl-4-phenylpent-1-en-3-ol
CID 10261932
(1R,3R)-2,2-dimethyl-1,3-diphenylpropane-1,3-diol
CID 100943216
(1R,2S)-2,3,3-trimethyl-1-phenylbutane-1,2-diol
CID 10774737
methyl (2S,3S)-2,3-dihydroxy-2-methyl-3-phenylpropanoate
CID 13435156
(1S)-2-amino-2-methyl-1-phenylpropan-1-ol
CID 38988546
3-(dimethylamino)-2,2-dimethyl-1-phenylpropan-1-ol;hydrochloride
CID 117067676
1-amino-2-phenylethane-1,1,2-triol
CID 69451369
2-methylpropan-2-ol;1-phenylethanol
CID 160949043
1-(4-bromophenyl)-2-methylpropane-1,2-diol;2-methyl-1-phenylpropane-1,2-diol
CID 160734659
3,3-dimethoxy-2-methyl-1-phenylpropane-1,2-diol
CID 85272252
(2R)-3-methyl-2-phenylbut-3-en-2-ol
CID 102163421

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2,3-dimethyl-1-phenylbut-3-ene-1,2-diol?
The IUPAC name of (1S,2R)-2,3-dimethyl-1-phenylbut-3-ene-1,2-diol (CID 101475003) is (1S,2R)-2,3-dimethyl-1-phenylbut-3-ene-1,2-diol.
What is the SMILES notation for (1S,2R)-2,3-dimethyl-1-phenylbut-3-ene-1,2-diol?
The canonical SMILES for (1S,2R)-2,3-dimethyl-1-phenylbut-3-ene-1,2-diol is C=C(C)[C@@](C)(O)[C@@H](O)c1ccccc1.
What is the InChIKey of (1S,2R)-2,3-dimethyl-1-phenylbut-3-ene-1,2-diol?
The InChIKey is UZGJTPNZLPDHDK-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H16O2/c1-9(2)12(3,14)11(13)10-7-5-4-6-8-10/h4-8,11,13-14H,1H2,2-3H3/t11-,12+/m0/s1.
What are the key properties of (1S,2R)-2,3-dimethyl-1-phenylbut-3-ene-1,2-diol?
(1S,2R)-2,3-dimethyl-1-phenylbut-3-ene-1,2-diol has a molecular weight of 192.26 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2,3-dimethyl-1-phenylbut-3-ene-1,2-diol is sourced from PubChem (CID 101475003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).