2-(hydroxymethyl)-6-(3-phenylpropylsulfanyl)oxane-3,4,5-triol

C15H22O5S — CID 23275788

IUPAC2-(hydroxymethyl)-6-(3-phenylpropylsulfanyl)oxane-3,4,5-triol
SMILESOCC1OC(SCCCc2ccccc2)C(O)C(O)C1O
InChIInChI=1S/C15H22O5S/c16-9-11-12(17)13(18)14(19)15(20-11)21-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11-19H,4,7-9H2
InChIKeyXIEHARDFMWBINW-UHFFFAOYSA-N
MW314.40 g/mol
LogP0.15
Rot. Bonds6

About 2-(hydroxymethyl)-6-(3-phenylpropylsulfanyl)oxane-3,4,5-triol

2-(hydroxymethyl)-6-(3-phenylpropylsulfanyl)oxane-3,4,5-triol (PubChem CID 23275788) has the molecular formula C15H22O5S and a molecular weight of 314.40 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-(3-phenylpropylsulfanyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-(3-phenylpropylsulfanyl)oxane-3,4,5-triol
PubChem CID23275788
Molecular FormulaC15H22O5S
Molecular Weight314.40 g/mol
Exact Mass314.12
IUPAC Name2-(hydroxymethyl)-6-(3-phenylpropylsulfanyl)oxane-3,4,5-triol
SMILESOCC1OC(SCCCc2ccccc2)C(O)C(O)C1O
InChIInChI=1S/C15H22O5S/c16-9-11-12(17)13(18)14(19)15(20-11)21-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11-19H,4,7-9H2
InChIKeyXIEHARDFMWBINW-UHFFFAOYSA-N
XLogP0.15
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 50.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Gluconasturtiin
CID 656555
Glucotropaeolin
CID 9548605
phenyl thio-beta-D-galactopyranoside
CID 2802071
Benzyl glucosinolate
CID 6537197
Glucotropeolin(1-)
CID 21600402
Desulfoglucotropeolin
CID 11953793
3-Phenylpropyl glucosinolate
CID 131752368
Phenethyl glucosinolate
CID 15560248
2-methyl-6-[(E)-3-phenylprop-2-enyl]sulfanyloxane-3,4,5-triol
CID 20258403
2-(hydroxymethyl)-6-[(E)-3-phenylprop-2-enyl]sulfanyloxane-3,4,5-triol
CID 20258413
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-phenyl-N-sulfooxyethanimidothioate
CID 437038
Glucotropeolin
CID 656498

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-(3-phenylpropylsulfanyl)oxane-3,4,5-triol?
The IUPAC name of 2-(hydroxymethyl)-6-(3-phenylpropylsulfanyl)oxane-3,4,5-triol (CID 23275788) is 2-(hydroxymethyl)-6-(3-phenylpropylsulfanyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-(hydroxymethyl)-6-(3-phenylpropylsulfanyl)oxane-3,4,5-triol?
The canonical SMILES for 2-(hydroxymethyl)-6-(3-phenylpropylsulfanyl)oxane-3,4,5-triol is OCC1OC(SCCCc2ccccc2)C(O)C(O)C1O.
What is the InChIKey of 2-(hydroxymethyl)-6-(3-phenylpropylsulfanyl)oxane-3,4,5-triol?
The InChIKey is XIEHARDFMWBINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5S/c16-9-11-12(17)13(18)14(19)15(20-11)21-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11-19H,4,7-9H2.
What are the key properties of 2-(hydroxymethyl)-6-(3-phenylpropylsulfanyl)oxane-3,4,5-triol?
2-(hydroxymethyl)-6-(3-phenylpropylsulfanyl)oxane-3,4,5-triol has a molecular weight of 314.40 g/mol, XLogP of 0.15, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6-(3-phenylpropylsulfanyl)oxane-3,4,5-triol is sourced from PubChem (CID 23275788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).