(2S,3S,4S)-4-methyl-1-phenylhexane-2,3-diol

C13H20O2 — CID 162874928

IUPAC(2S,3S,4S)-4-methyl-1-phenylhexane-2,3-diol
SMILESCC[C@H](C)[C@H](O)[C@@H](O)Cc1ccccc1
InChIInChI=1S/C13H20O2/c1-3-10(2)13(15)12(14)9-11-7-5-4-6-8-11/h4-8,10,12-15H,3,9H2,1-2H3/t10-,12-,13-/m0/s1
InChIKeyRBQGXGKGCGSNPQ-DRZSPHRISA-N
MW208.30 g/mol
LogP2.00
Rot. Bonds5

About (2S,3S,4S)-4-methyl-1-phenylhexane-2,3-diol

(2S,3S,4S)-4-methyl-1-phenylhexane-2,3-diol (PubChem CID 162874928) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (2S,3S,4S)-4-methyl-1-phenylhexane-2,3-diol.

Molecular Properties

Compound Name(2S,3S,4S)-4-methyl-1-phenylhexane-2,3-diol
PubChem CID162874928
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(2S,3S,4S)-4-methyl-1-phenylhexane-2,3-diol
SMILESCC[C@H](C)[C@H](O)[C@@H](O)Cc1ccccc1
InChIInChI=1S/C13H20O2/c1-3-10(2)13(15)12(14)9-11-7-5-4-6-8-11/h4-8,10,12-15H,3,9H2,1-2H3/t10-,12-,13-/m0/s1
InChIKeyRBQGXGKGCGSNPQ-DRZSPHRISA-N
XLogP2.00
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-4-methyl-1-phenylhexane-2,3-diol?
The IUPAC name of (2S,3S,4S)-4-methyl-1-phenylhexane-2,3-diol (CID 162874928) is (2S,3S,4S)-4-methyl-1-phenylhexane-2,3-diol.
What is the SMILES notation for (2S,3S,4S)-4-methyl-1-phenylhexane-2,3-diol?
The canonical SMILES for (2S,3S,4S)-4-methyl-1-phenylhexane-2,3-diol is CC[C@H](C)[C@H](O)[C@@H](O)Cc1ccccc1.
What is the InChIKey of (2S,3S,4S)-4-methyl-1-phenylhexane-2,3-diol?
The InChIKey is RBQGXGKGCGSNPQ-DRZSPHRISA-N. The full InChI is InChI=1S/C13H20O2/c1-3-10(2)13(15)12(14)9-11-7-5-4-6-8-11/h4-8,10,12-15H,3,9H2,1-2H3/t10-,12-,13-/m0/s1.
What are the key properties of (2S,3S,4S)-4-methyl-1-phenylhexane-2,3-diol?
(2S,3S,4S)-4-methyl-1-phenylhexane-2,3-diol has a molecular weight of 208.30 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-4-methyl-1-phenylhexane-2,3-diol is sourced from PubChem (CID 162874928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).