(2S,3R,4S,5S,6S)-2-[(2R)-3-hexadecoxy-2-methoxypropyl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol

C26H52O7S — CID 71459978

IUPAC(2S,3R,4S,5S,6S)-2-[(2R)-3-hexadecoxy-2-methoxypropyl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCCCCOC[C@H](CS[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC
InChIInChI=1S/C26H52O7S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-32-19-21(31-2)20-34-26-25(30)24(29)23(28)22(18-27)33-26/h21-30H,3-20H2,1-2H3/t21-,22+,23-,24+,25-,26+/m1/s1
InChIKeyKMNKDRDLSLQCIW-RMPBONJYSA-N
MW508.76 g/mol
LogP4.03
Rot. Bonds22

About (2S,3R,4S,5S,6S)-2-[(2R)-3-hexadecoxy-2-methoxypropyl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6S)-2-[(2R)-3-hexadecoxy-2-methoxypropyl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 71459978) has the molecular formula C26H52O7S and a molecular weight of 508.76 g/mol. Its IUPAC name is (2S,3R,4S,5S,6S)-2-[(2R)-3-hexadecoxy-2-methoxypropyl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6S)-2-[(2R)-3-hexadecoxy-2-methoxypropyl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID71459978
Molecular FormulaC26H52O7S
Molecular Weight508.76 g/mol
Exact Mass508.34
IUPAC Name(2S,3R,4S,5S,6S)-2-[(2R)-3-hexadecoxy-2-methoxypropyl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCCCCOC[C@H](CS[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC
InChIInChI=1S/C26H52O7S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-32-19-21(31-2)20-34-26-25(30)24(29)23(28)22(18-27)33-26/h21-30H,3-20H2,1-2H3/t21-,22+,23-,24+,25-,26+/m1/s1
InChIKeyKMNKDRDLSLQCIW-RMPBONJYSA-N
XLogP4.03
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.76
LogP ≤ 54.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 (2S,3R,4S,5S,6S)-2-[(2R)-3-hexadecoxy-2-methoxypropyl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6S)-2-[(2R)-3-hexadecoxy-2-methoxypropyl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol (CID 71459978) is (2S,3R,4S,5S,6S)-2-[(2R)-3-hexadecoxy-2-methoxypropyl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6S)-2-[(2R)-3-hexadecoxy-2-methoxypropyl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6S)-2-[(2R)-3-hexadecoxy-2-methoxypropyl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCCCCCCCCCCCOC[C@H](CS[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC.
What is the InChIKey of (2S,3R,4S,5S,6S)-2-[(2R)-3-hexadecoxy-2-methoxypropyl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is KMNKDRDLSLQCIW-RMPBONJYSA-N. The full InChI is InChI=1S/C26H52O7S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-32-19-21(31-2)20-34-26-25(30)24(29)23(28)22(18-27)33-26/h21-30H,3-20H2,1-2H3/t21-,22+,23-,24+,25-,26+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6S)-2-[(2R)-3-hexadecoxy-2-methoxypropyl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6S)-2-[(2R)-3-hexadecoxy-2-methoxypropyl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 508.76 g/mol, XLogP of 4.03, 22 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6S)-2-[(2R)-3-hexadecoxy-2-methoxypropyl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 71459978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).