(1R)-1-[(3S,6R)-3,4,5-tributoxy-6-phenylsulfanyloxan-2-yl]ethane-1,2-diol

C25H42O6S — CID 67951871

IUPAC(1R)-1-[(3S,6R)-3,4,5-tributoxy-6-phenylsulfanyloxan-2-yl]ethane-1,2-diol
SMILESCCCCOC1C(OCCCC)[C@@H](Sc2ccccc2)OC([C@H](O)CO)[C@H]1OCCCC
InChIInChI=1S/C25H42O6S/c1-4-7-15-28-22-21(20(27)18-26)31-25(32-19-13-11-10-12-14-19)24(30-17-9-6-3)23(22)29-16-8-5-2/h10-14,20-27H,4-9,15-18H2,1-3H3/t20-,21?,22-,23?,24?,25-/m1/s1
InChIKeyQGUXLNNLQGNING-DQUVWZBOSA-N
MW470.67 g/mol
LogP4.41
Rot. Bonds16

About (1R)-1-[(3S,6R)-3,4,5-tributoxy-6-phenylsulfanyloxan-2-yl]ethane-1,2-diol

(1R)-1-[(3S,6R)-3,4,5-tributoxy-6-phenylsulfanyloxan-2-yl]ethane-1,2-diol (PubChem CID 67951871) has the molecular formula C25H42O6S and a molecular weight of 470.67 g/mol. Its IUPAC name is (1R)-1-[(3S,6R)-3,4,5-tributoxy-6-phenylsulfanyloxan-2-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(1R)-1-[(3S,6R)-3,4,5-tributoxy-6-phenylsulfanyloxan-2-yl]ethane-1,2-diol
PubChem CID67951871
Molecular FormulaC25H42O6S
Molecular Weight470.67 g/mol
Exact Mass470.27
IUPAC Name(1R)-1-[(3S,6R)-3,4,5-tributoxy-6-phenylsulfanyloxan-2-yl]ethane-1,2-diol
SMILESCCCCOC1C(OCCCC)[C@@H](Sc2ccccc2)OC([C@H](O)CO)[C@H]1OCCCC
InChIInChI=1S/C25H42O6S/c1-4-7-15-28-22-21(20(27)18-26)31-25(32-19-13-11-10-12-14-19)24(30-17-9-6-3)23(22)29-16-8-5-2/h10-14,20-27H,4-9,15-18H2,1-3H3/t20-,21?,22-,23?,24?,25-/m1/s1
InChIKeyQGUXLNNLQGNING-DQUVWZBOSA-N
XLogP4.41
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.67
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(3S,6R)-3,4,5-tributoxy-6-phenylsulfanyloxan-2-yl]ethane-1,2-diol?
The IUPAC name of (1R)-1-[(3S,6R)-3,4,5-tributoxy-6-phenylsulfanyloxan-2-yl]ethane-1,2-diol (CID 67951871) is (1R)-1-[(3S,6R)-3,4,5-tributoxy-6-phenylsulfanyloxan-2-yl]ethane-1,2-diol.
What is the SMILES notation for (1R)-1-[(3S,6R)-3,4,5-tributoxy-6-phenylsulfanyloxan-2-yl]ethane-1,2-diol?
The canonical SMILES for (1R)-1-[(3S,6R)-3,4,5-tributoxy-6-phenylsulfanyloxan-2-yl]ethane-1,2-diol is CCCCOC1C(OCCCC)[C@@H](Sc2ccccc2)OC([C@H](O)CO)[C@H]1OCCCC.
What is the InChIKey of (1R)-1-[(3S,6R)-3,4,5-tributoxy-6-phenylsulfanyloxan-2-yl]ethane-1,2-diol?
The InChIKey is QGUXLNNLQGNING-DQUVWZBOSA-N. The full InChI is InChI=1S/C25H42O6S/c1-4-7-15-28-22-21(20(27)18-26)31-25(32-19-13-11-10-12-14-19)24(30-17-9-6-3)23(22)29-16-8-5-2/h10-14,20-27H,4-9,15-18H2,1-3H3/t20-,21?,22-,23?,24?,25-/m1/s1.
What are the key properties of (1R)-1-[(3S,6R)-3,4,5-tributoxy-6-phenylsulfanyloxan-2-yl]ethane-1,2-diol?
(1R)-1-[(3S,6R)-3,4,5-tributoxy-6-phenylsulfanyloxan-2-yl]ethane-1,2-diol has a molecular weight of 470.67 g/mol, XLogP of 4.41, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(3S,6R)-3,4,5-tributoxy-6-phenylsulfanyloxan-2-yl]ethane-1,2-diol is sourced from PubChem (CID 67951871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).