(1R,2S)-2,3,3-trimethyl-1-phenylbutane-1,2-diol

C13H20O2 — CID 10774737

IUPAC(1R,2S)-2,3,3-trimethyl-1-phenylbutane-1,2-diol
SMILESCC(C)(C)[C@](C)(O)[C@H](O)c1ccccc1
InChIInChI=1S/C13H20O2/c1-12(2,3)13(4,15)11(14)10-8-6-5-7-9-10/h5-9,11,14-15H,1-4H3/t11-,13-/m1/s1
InChIKeyDMRSHBOSIPHTRT-DGCLKSJQSA-N
MW208.30 g/mol
LogP2.52
Rot. Bonds2

About (1R,2S)-2,3,3-trimethyl-1-phenylbutane-1,2-diol

(1R,2S)-2,3,3-trimethyl-1-phenylbutane-1,2-diol (PubChem CID 10774737) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (1R,2S)-2,3,3-trimethyl-1-phenylbutane-1,2-diol.

Molecular Properties

Compound Name(1R,2S)-2,3,3-trimethyl-1-phenylbutane-1,2-diol
PubChem CID10774737
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(1R,2S)-2,3,3-trimethyl-1-phenylbutane-1,2-diol
SMILESCC(C)(C)[C@](C)(O)[C@H](O)c1ccccc1
InChIInChI=1S/C13H20O2/c1-12(2,3)13(4,15)11(14)10-8-6-5-7-9-10/h5-9,11,14-15H,1-4H3/t11-,13-/m1/s1
InChIKeyDMRSHBOSIPHTRT-DGCLKSJQSA-N
XLogP2.52
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,3R)-2,2-dimethyl-1,3-diphenylpropane-1,3-diol
CID 100943216
(1S)-2-amino-2-methyl-1-phenylpropan-1-ol
CID 38988546
(1S,2R)-2,3-dimethyl-1-phenylbut-3-ene-1,2-diol
CID 101475003
3,4-dihydroxy-3-methyl-4-phenylbutan-2-one
CID 15758929
2-methylpropan-2-ol;1-phenylethanol
CID 160949043
1-amino-2-phenylethane-1,1,2-triol
CID 69451369
(3R,4R)-2,2,3-trimethyl-4-phenylhex-5-en-3-ol
CID 102279289
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
3-(dipropylamino)-2,2-dimethyl-1-phenylpropan-1-ol
CID 63193572
2,3-dimethyl-1,1-diphenylbutane-2,3-diol
CID 141069653
2,3-dimethylbutane-2,3-diol;1-phenylethanol
CID 67631199

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2,3,3-trimethyl-1-phenylbutane-1,2-diol?
The IUPAC name of (1R,2S)-2,3,3-trimethyl-1-phenylbutane-1,2-diol (CID 10774737) is (1R,2S)-2,3,3-trimethyl-1-phenylbutane-1,2-diol.
What is the SMILES notation for (1R,2S)-2,3,3-trimethyl-1-phenylbutane-1,2-diol?
The canonical SMILES for (1R,2S)-2,3,3-trimethyl-1-phenylbutane-1,2-diol is CC(C)(C)[C@](C)(O)[C@H](O)c1ccccc1.
What is the InChIKey of (1R,2S)-2,3,3-trimethyl-1-phenylbutane-1,2-diol?
The InChIKey is DMRSHBOSIPHTRT-DGCLKSJQSA-N. The full InChI is InChI=1S/C13H20O2/c1-12(2,3)13(4,15)11(14)10-8-6-5-7-9-10/h5-9,11,14-15H,1-4H3/t11-,13-/m1/s1.
What are the key properties of (1R,2S)-2,3,3-trimethyl-1-phenylbutane-1,2-diol?
(1R,2S)-2,3,3-trimethyl-1-phenylbutane-1,2-diol has a molecular weight of 208.30 g/mol, XLogP of 2.52, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2,3,3-trimethyl-1-phenylbutane-1,2-diol is sourced from PubChem (CID 10774737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).