(2S,5S)-2-[(3R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-3-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol

C20H38O10S — CID 91296103

IUPAC(2S,5S)-2-[(3R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-3-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCO[C@@H]1OC(CO)[C@H](S[C@@H]2OC(CO)[C@@H](O)C(O)C2O)C(O)C1O
InChIInChI=1S/C20H38O10S/c1-2-3-4-5-6-7-8-28-19-16(26)15(25)18(12(10-22)29-19)31-20-17(27)14(24)13(23)11(9-21)30-20/h11-27H,2-10H2,1H3/t11?,12?,13-,14?,15?,16?,17?,18+,19-,20+/m1/s1
InChIKeyQRFAWMXOCGUJFA-CYPVPWOTSA-N
MW470.58 g/mol
LogP-1.30
Rot. Bonds12

About (2S,5S)-2-[(3R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-3-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,5S)-2-[(3R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-3-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 91296103) has the molecular formula C20H38O10S and a molecular weight of 470.58 g/mol. Its IUPAC name is (2S,5S)-2-[(3R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-3-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,5S)-2-[(3R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-3-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID91296103
Molecular FormulaC20H38O10S
Molecular Weight470.58 g/mol
Exact Mass470.22
IUPAC Name(2S,5S)-2-[(3R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-3-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCO[C@@H]1OC(CO)[C@H](S[C@@H]2OC(CO)[C@@H](O)C(O)C2O)C(O)C1O
InChIInChI=1S/C20H38O10S/c1-2-3-4-5-6-7-8-28-19-16(26)15(25)18(12(10-22)29-19)31-20-17(27)14(24)13(23)11(9-21)30-20/h11-27H,2-10H2,1H3/t11?,12?,13-,14?,15?,16?,17?,18+,19-,20+/m1/s1
InChIKeyQRFAWMXOCGUJFA-CYPVPWOTSA-N
XLogP-1.30
TPSA169.30 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500470.58
LogP ≤ 5-1.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

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,5S)-2-[(3R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-3-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,5S)-2-[(3R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-3-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol (CID 91296103) is (2S,5S)-2-[(3R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-3-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,5S)-2-[(3R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-3-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,5S)-2-[(3R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-3-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCCCO[C@@H]1OC(CO)[C@H](S[C@@H]2OC(CO)[C@@H](O)C(O)C2O)C(O)C1O.
What is the InChIKey of (2S,5S)-2-[(3R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-3-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is QRFAWMXOCGUJFA-CYPVPWOTSA-N. The full InChI is InChI=1S/C20H38O10S/c1-2-3-4-5-6-7-8-28-19-16(26)15(25)18(12(10-22)29-19)31-20-17(27)14(24)13(23)11(9-21)30-20/h11-27H,2-10H2,1H3/t11?,12?,13-,14?,15?,16?,17?,18+,19-,20+/m1/s1.
What are the key properties of (2S,5S)-2-[(3R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-3-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,5S)-2-[(3R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-3-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 470.58 g/mol, XLogP of -1.30, 12 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-[(3R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-3-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 91296103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).