[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-4-yl] (E)-3-phenylprop-2-enoate

C23H34O7 — CID 44551497

IUPAC[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-4-yl] (E)-3-phenylprop-2-enoate
SMILESCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C/c2ccccc2)[C@H]1O
InChIInChI=1S/C23H34O7/c1-2-3-4-5-6-10-15-28-23-21(27)22(20(26)18(16-24)29-23)30-19(25)14-13-17-11-8-7-9-12-17/h7-9,11-14,18,20-24,26-27H,2-6,10,15-16H2,1H3/b14-13+/t18-,20-,21-,22+,23-/m1/s1
InChIKeyYFDYYYIETCUECR-DDNLXPDFSA-N
MW422.52 g/mol
LogP2.43
Rot. Bonds12

About [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-4-yl] (E)-3-phenylprop-2-enoate

[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-4-yl] (E)-3-phenylprop-2-enoate (PubChem CID 44551497) has the molecular formula C23H34O7 and a molecular weight of 422.52 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-4-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-4-yl] (E)-3-phenylprop-2-enoate
PubChem CID44551497
Molecular FormulaC23H34O7
Molecular Weight422.52 g/mol
Exact Mass422.23
IUPAC Name[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-4-yl] (E)-3-phenylprop-2-enoate
SMILESCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C/c2ccccc2)[C@H]1O
InChIInChI=1S/C23H34O7/c1-2-3-4-5-6-10-15-28-23-21(27)22(20(26)18(16-24)29-23)30-19(25)14-13-17-11-8-7-9-12-17/h7-9,11-14,18,20-24,26-27H,2-6,10,15-16H2,1H3/b14-13+/t18-,20-,21-,22+,23-/m1/s1
InChIKeyYFDYYYIETCUECR-DDNLXPDFSA-N
XLogP2.43
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(3S,6R)-5-hydroxy-2-(hydroxymethyl)-4-methoxy-6-(2-phenylethoxy)oxan-3-yl] 3-phenylprop-2-enoate
CID 91559965
[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 3-phenylprop-2-enoate
CID 162906793
[(2R,3S,4R,5R,6R)-3,5-dihydroxy-2-methyl-6-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-phenylprop-2-enoyloxy)oxan-2-yl]methoxy]oxan-4-yl] 3-phenylprop-2-enoate
CID 162823300
(2R,3R,4S,5R,6R)-4-dodecoxy-2-(hydroxymethyl)-5,6-dioctoxyoxan-3-ol
CID 101366680
[2-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 78385414
(2R,3R,4S,5R)-2-dodecoxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 101009516
(3S,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CID 126757882
(3S,5S,6R)-2-(hydroxymethyl)-6-octadecoxyoxane-3,4,5-triol
CID 121392259
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-pentadecoxyoxane-3,4,5-triol
CID 68555640
(2S,3R,4S,5R,6R)-2-dodecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11854119
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-nonoxyoxane-3,4,5-triol
CID 67410580
(3R,4S,5R,6R)-2-decoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 22879297

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-4-yl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-4-yl] (E)-3-phenylprop-2-enoate (CID 44551497) is [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-4-yl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-4-yl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-4-yl] (E)-3-phenylprop-2-enoate is CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C/c2ccccc2)[C@H]1O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-4-yl] (E)-3-phenylprop-2-enoate?
The InChIKey is YFDYYYIETCUECR-DDNLXPDFSA-N. The full InChI is InChI=1S/C23H34O7/c1-2-3-4-5-6-10-15-28-23-21(27)22(20(26)18(16-24)29-23)30-19(25)14-13-17-11-8-7-9-12-17/h7-9,11-14,18,20-24,26-27H,2-6,10,15-16H2,1H3/b14-13+/t18-,20-,21-,22+,23-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-4-yl] (E)-3-phenylprop-2-enoate?
[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-4-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 422.52 g/mol, XLogP of 2.43, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-4-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 44551497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).