(2R,3S)-4-phenylmethoxy-2-prop-2-enylbutane-1,3-diol

C14H20O3 — CID 13355189

IUPAC(2R,3S)-4-phenylmethoxy-2-prop-2-enylbutane-1,3-diol
SMILESC=CC[C@H](CO)[C@H](O)COCc1ccccc1
InChIInChI=1S/C14H20O3/c1-2-6-13(9-15)14(16)11-17-10-12-7-4-3-5-8-12/h2-5,7-8,13-16H,1,6,9-11H2/t13-,14-/m1/s1
InChIKeyAKUGUOIJMOJUNW-ZIAGYGMSSA-N
MW236.31 g/mol
LogP1.75
Rot. Bonds8

About (2R,3S)-4-phenylmethoxy-2-prop-2-enylbutane-1,3-diol

(2R,3S)-4-phenylmethoxy-2-prop-2-enylbutane-1,3-diol (PubChem CID 13355189) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (2R,3S)-4-phenylmethoxy-2-prop-2-enylbutane-1,3-diol.

Molecular Properties

Compound Name(2R,3S)-4-phenylmethoxy-2-prop-2-enylbutane-1,3-diol
PubChem CID13355189
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(2R,3S)-4-phenylmethoxy-2-prop-2-enylbutane-1,3-diol
SMILESC=CC[C@H](CO)[C@H](O)COCc1ccccc1
InChIInChI=1S/C14H20O3/c1-2-6-13(9-15)14(16)11-17-10-12-7-4-3-5-8-12/h2-5,7-8,13-16H,1,6,9-11H2/t13-,14-/m1/s1
InChIKeyAKUGUOIJMOJUNW-ZIAGYGMSSA-N
XLogP1.75
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.75
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-[(4-bromophenyl)methoxy]-2-prop-2-enylbutane-1,3-diol
CID 18652115
(2R,3R)-2-ethenyl-4-phenylmethoxybutane-1,3-diol
CID 13112316
(2R,3S)-2-(2-methylpropyl)-4-phenylmethoxybutane-1,3-diol
CID 102572212
(2S,3S,4S)-4-methyl-3-phenylmethoxy-2-(phenylmethoxymethyl)hept-6-en-1-ol
CID 11078744
[(2R)-2-[(1S)-2-[(4-bromophenyl)methoxy]-1-hydroxyethyl]pent-4-enyl] benzoate
CID 18652116
(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
(2S)-2-(phenylmethoxymethyl)but-3-en-1-ol
CID 124630520
[(2S)-2-fluoropent-4-enoxy]methylbenzene
CID 166140557
(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

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-4-phenylmethoxy-2-prop-2-enylbutane-1,3-diol?
The IUPAC name of (2R,3S)-4-phenylmethoxy-2-prop-2-enylbutane-1,3-diol (CID 13355189) is (2R,3S)-4-phenylmethoxy-2-prop-2-enylbutane-1,3-diol.
What is the SMILES notation for (2R,3S)-4-phenylmethoxy-2-prop-2-enylbutane-1,3-diol?
The canonical SMILES for (2R,3S)-4-phenylmethoxy-2-prop-2-enylbutane-1,3-diol is C=CC[C@H](CO)[C@H](O)COCc1ccccc1.
What is the InChIKey of (2R,3S)-4-phenylmethoxy-2-prop-2-enylbutane-1,3-diol?
The InChIKey is AKUGUOIJMOJUNW-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H20O3/c1-2-6-13(9-15)14(16)11-17-10-12-7-4-3-5-8-12/h2-5,7-8,13-16H,1,6,9-11H2/t13-,14-/m1/s1.
What are the key properties of (2R,3S)-4-phenylmethoxy-2-prop-2-enylbutane-1,3-diol?
(2R,3S)-4-phenylmethoxy-2-prop-2-enylbutane-1,3-diol has a molecular weight of 236.31 g/mol, XLogP of 1.75, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-4-phenylmethoxy-2-prop-2-enylbutane-1,3-diol is sourced from PubChem (CID 13355189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).