(2R,3S,4R,6S)-6-ethoxy-4-(hydroxymethyl)-2-[(E)-4-phenylsulfanylbut-2-enyl]oxan-3-ol

C18H26O4S — CID 10315098

IUPAC(2R,3S,4R,6S)-6-ethoxy-4-(hydroxymethyl)-2-[(E)-4-phenylsulfanylbut-2-enyl]oxan-3-ol
SMILESCCO[C@@H]1C[C@H](CO)[C@H](O)[C@@H](C/C=C/CSc2ccccc2)O1
InChIInChI=1S/C18H26O4S/c1-2-21-17-12-14(13-19)18(20)16(22-17)10-6-7-11-23-15-8-4-3-5-9-15/h3-9,14,16-20H,2,10-13H2,1H3/b7-6+/t14-,16-,17+,18+/m1/s1
InChIKeyVVBMQJVTMKCMPQ-QYVKLUDSSA-N
MW338.47 g/mol
LogP2.85
Rot. Bonds8

About (2R,3S,4R,6S)-6-ethoxy-4-(hydroxymethyl)-2-[(E)-4-phenylsulfanylbut-2-enyl]oxan-3-ol

(2R,3S,4R,6S)-6-ethoxy-4-(hydroxymethyl)-2-[(E)-4-phenylsulfanylbut-2-enyl]oxan-3-ol (PubChem CID 10315098) has the molecular formula C18H26O4S and a molecular weight of 338.47 g/mol. Its IUPAC name is (2R,3S,4R,6S)-6-ethoxy-4-(hydroxymethyl)-2-[(E)-4-phenylsulfanylbut-2-enyl]oxan-3-ol.

Molecular Properties

Compound Name(2R,3S,4R,6S)-6-ethoxy-4-(hydroxymethyl)-2-[(E)-4-phenylsulfanylbut-2-enyl]oxan-3-ol
PubChem CID10315098
Molecular FormulaC18H26O4S
Molecular Weight338.47 g/mol
Exact Mass338.16
IUPAC Name(2R,3S,4R,6S)-6-ethoxy-4-(hydroxymethyl)-2-[(E)-4-phenylsulfanylbut-2-enyl]oxan-3-ol
SMILESCCO[C@@H]1C[C@H](CO)[C@H](O)[C@@H](C/C=C/CSc2ccccc2)O1
InChIInChI=1S/C18H26O4S/c1-2-21-17-12-14(13-19)18(20)16(22-17)10-6-7-11-23-15-8-4-3-5-9-15/h3-9,14,16-20H,2,10-13H2,1H3/b7-6+/t14-,16-,17+,18+/m1/s1
InChIKeyVVBMQJVTMKCMPQ-QYVKLUDSSA-N
XLogP2.85
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,3S,4R,6S)-6-ethoxy-4-(hydroxymethyl)-2-[(E)-4-phenylsulfanylbut-2-enyl]oxan-3-ol with MolForge

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Related Compounds

2-(methoxymethyl)-6-[(E)-3-phenylprop-2-enyl]sulfanyloxane-3,4,5-triol
CID 20258426
2-Methyl-6-[[3,4,5-trihydroxy-6-(3-phenylpropylsulfanyl)oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 44375310
(2R,3R,4S,5R,6S)-2-(Hydroxymethyl)-6-(p-tolylthio)tetrahydro-2H-pyran-3,4,5-triol
CID 7315241
[(2S,3S,5R,6S,11R)-5-(benzenesulfonyl)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methanol
CID 44303478
(2S,3R,4R,5S)-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]-2-[(Z)-2-methyl-3-phenylsulfanylprop-2-enyl]oxane-3,4-diol
CID 71456287
(2S,3R,4R,5S)-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]-2-[(E)-2-methyl-3-phenylsulfanylprop-2-enyl]oxane-3,4-diol
CID 71461727
(2S,3S,4S,5S,6S)-2-(benzenesulfonylmethyl)-6-methoxyoxane-3,4,5-triol
CID 127028585
(1R,2S,5R)-2-(4-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-ol
CID 155562617
2-Iodobenzyl-1-thiocellobioside
CID 195655
(2R,3R,4R,6S,8R)-2-butan-2-yl-4-(4-fluorophenyl)sulfanyl-10-methoxy-3,8-dimethyl-1,7-dioxaspiro[5.5]undecan-3-ol
CID 134903398
(3S,6R)-2-[[4-[ditert-butyl(fluoro)silyl]phenyl]sulfanylmethyl]-6-prop-2-ynoxyoxane-3,4,5-triol
CID 138966336
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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,6S)-6-ethoxy-4-(hydroxymethyl)-2-[(E)-4-phenylsulfanylbut-2-enyl]oxan-3-ol?
The IUPAC name of (2R,3S,4R,6S)-6-ethoxy-4-(hydroxymethyl)-2-[(E)-4-phenylsulfanylbut-2-enyl]oxan-3-ol (CID 10315098) is (2R,3S,4R,6S)-6-ethoxy-4-(hydroxymethyl)-2-[(E)-4-phenylsulfanylbut-2-enyl]oxan-3-ol.
What is the SMILES notation for (2R,3S,4R,6S)-6-ethoxy-4-(hydroxymethyl)-2-[(E)-4-phenylsulfanylbut-2-enyl]oxan-3-ol?
The canonical SMILES for (2R,3S,4R,6S)-6-ethoxy-4-(hydroxymethyl)-2-[(E)-4-phenylsulfanylbut-2-enyl]oxan-3-ol is CCO[C@@H]1C[C@H](CO)[C@H](O)[C@@H](C/C=C/CSc2ccccc2)O1.
What is the InChIKey of (2R,3S,4R,6S)-6-ethoxy-4-(hydroxymethyl)-2-[(E)-4-phenylsulfanylbut-2-enyl]oxan-3-ol?
The InChIKey is VVBMQJVTMKCMPQ-QYVKLUDSSA-N. The full InChI is InChI=1S/C18H26O4S/c1-2-21-17-12-14(13-19)18(20)16(22-17)10-6-7-11-23-15-8-4-3-5-9-15/h3-9,14,16-20H,2,10-13H2,1H3/b7-6+/t14-,16-,17+,18+/m1/s1.
What are the key properties of (2R,3S,4R,6S)-6-ethoxy-4-(hydroxymethyl)-2-[(E)-4-phenylsulfanylbut-2-enyl]oxan-3-ol?
(2R,3S,4R,6S)-6-ethoxy-4-(hydroxymethyl)-2-[(E)-4-phenylsulfanylbut-2-enyl]oxan-3-ol has a molecular weight of 338.47 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,6S)-6-ethoxy-4-(hydroxymethyl)-2-[(E)-4-phenylsulfanylbut-2-enyl]oxan-3-ol is sourced from PubChem (CID 10315098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).