(2R,3R)-2-ethenyl-4-phenylmethoxybutane-1,3-diol

C13H18O3 — CID 13112316

IUPAC(2R,3R)-2-ethenyl-4-phenylmethoxybutane-1,3-diol
SMILESC=C[C@H](CO)[C@@H](O)COCc1ccccc1
InChIInChI=1S/C13H18O3/c1-2-12(8-14)13(15)10-16-9-11-6-4-3-5-7-11/h2-7,12-15H,1,8-10H2/t12-,13+/m1/s1
InChIKeyAKEZALXDNWGEFW-OLZOCXBDSA-N
MW222.28 g/mol
LogP1.36
Rot. Bonds7

About (2R,3R)-2-ethenyl-4-phenylmethoxybutane-1,3-diol

(2R,3R)-2-ethenyl-4-phenylmethoxybutane-1,3-diol (PubChem CID 13112316) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (2R,3R)-2-ethenyl-4-phenylmethoxybutane-1,3-diol.

Molecular Properties

Compound Name(2R,3R)-2-ethenyl-4-phenylmethoxybutane-1,3-diol
PubChem CID13112316
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(2R,3R)-2-ethenyl-4-phenylmethoxybutane-1,3-diol
SMILESC=C[C@H](CO)[C@@H](O)COCc1ccccc1
InChIInChI=1S/C13H18O3/c1-2-12(8-14)13(15)10-16-9-11-6-4-3-5-7-11/h2-7,12-15H,1,8-10H2/t12-,13+/m1/s1
InChIKeyAKEZALXDNWGEFW-OLZOCXBDSA-N
XLogP1.36
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-4-phenylmethoxy-2-prop-2-enylbutane-1,3-diol
CID 13355189
(2S)-2-(phenylmethoxymethyl)but-3-en-1-ol
CID 124630520
(2R,3R,4R,5R)-1,6-bis(phenylmethoxy)hexane-2,3,4,5-tetrol
CID 10713667
(2R,3R)-2-methyl-4-phenylmethoxybutane-1,3-diol
CID 13112308
(2R,3S,4R,5S)-1,3,4,5-tetrakis(phenylmethoxy)hept-6-en-2-ol
CID 11827633
(2S,3S)-2,4-bis(phenylmethoxy)butane-1,3-diol
CID 14303090
(2R,3R)-4-phenylmethoxy-2-phenylsulfanylbutane-1,3-diol
CID 11243648
(2R,3S,4R)-5-phenylmethoxy-2-selanylpentane-1,3,4-triol
CID 154270817
(2S,3S,4R)-3,5-bis(phenylmethoxy)pentane-1,2,4-triol
CID 101350837
CID 172760983
CID 172760983
(2S,3R)-3-bromo-4-phenylmethoxybutane-1,2-diol
CID 101113557
(2R)-2-phenyl-2-[[(2S,3S)-3-(phenylmethoxymethyl)pent-4-en-2-yl]amino]ethanol
CID 46868747

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-ethenyl-4-phenylmethoxybutane-1,3-diol?
The IUPAC name of (2R,3R)-2-ethenyl-4-phenylmethoxybutane-1,3-diol (CID 13112316) is (2R,3R)-2-ethenyl-4-phenylmethoxybutane-1,3-diol.
What is the SMILES notation for (2R,3R)-2-ethenyl-4-phenylmethoxybutane-1,3-diol?
The canonical SMILES for (2R,3R)-2-ethenyl-4-phenylmethoxybutane-1,3-diol is C=C[C@H](CO)[C@@H](O)COCc1ccccc1.
What is the InChIKey of (2R,3R)-2-ethenyl-4-phenylmethoxybutane-1,3-diol?
The InChIKey is AKEZALXDNWGEFW-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H18O3/c1-2-12(8-14)13(15)10-16-9-11-6-4-3-5-7-11/h2-7,12-15H,1,8-10H2/t12-,13+/m1/s1.
What are the key properties of (2R,3R)-2-ethenyl-4-phenylmethoxybutane-1,3-diol?
(2R,3R)-2-ethenyl-4-phenylmethoxybutane-1,3-diol has a molecular weight of 222.28 g/mol, XLogP of 1.36, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-ethenyl-4-phenylmethoxybutane-1,3-diol is sourced from PubChem (CID 13112316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).