(2R,3S,4S,5R)-2-(dodecylsulfonylmethyl)-5-(hydroxymethyl)oxolane-3,4-diol

C18H36O6S — CID 5270755

IUPAC(2R,3S,4S,5R)-2-(dodecylsulfonylmethyl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCCCCCCCCCCCCS(=O)(=O)C[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H36O6S/c1-2-3-4-5-6-7-8-9-10-11-12-25(22,23)14-16-18(21)17(20)15(13-19)24-16/h15-21H,2-14H2,1H3/t15-,16+,17-,18-/m1/s1
InChIKeyBJKAWYTYCLHBKB-XMTFNYHQSA-N
MW380.55 g/mol
LogP1.80
Rot. Bonds14

About (2R,3S,4S,5R)-2-(dodecylsulfonylmethyl)-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3S,4S,5R)-2-(dodecylsulfonylmethyl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 5270755) has the molecular formula C18H36O6S and a molecular weight of 380.55 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2-(dodecylsulfonylmethyl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4S,5R)-2-(dodecylsulfonylmethyl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID5270755
Molecular FormulaC18H36O6S
Molecular Weight380.55 g/mol
Exact Mass380.22
IUPAC Name(2R,3S,4S,5R)-2-(dodecylsulfonylmethyl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCCCCCCCCCCCCS(=O)(=O)C[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H36O6S/c1-2-3-4-5-6-7-8-9-10-11-12-25(22,23)14-16-18(21)17(20)15(13-19)24-16/h15-21H,2-14H2,1H3/t15-,16+,17-,18-/m1/s1
InChIKeyBJKAWYTYCLHBKB-XMTFNYHQSA-N
XLogP1.80
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.55
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 (2R,3S,4S,5R)-2-(dodecylsulfonylmethyl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4S,5R)-2-(dodecylsulfonylmethyl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 5270755) is (2R,3S,4S,5R)-2-(dodecylsulfonylmethyl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4S,5R)-2-(dodecylsulfonylmethyl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4S,5R)-2-(dodecylsulfonylmethyl)-5-(hydroxymethyl)oxolane-3,4-diol is CCCCCCCCCCCCS(=O)(=O)C[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5R)-2-(dodecylsulfonylmethyl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is BJKAWYTYCLHBKB-XMTFNYHQSA-N. The full InChI is InChI=1S/C18H36O6S/c1-2-3-4-5-6-7-8-9-10-11-12-25(22,23)14-16-18(21)17(20)15(13-19)24-16/h15-21H,2-14H2,1H3/t15-,16+,17-,18-/m1/s1.
What are the key properties of (2R,3S,4S,5R)-2-(dodecylsulfonylmethyl)-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3S,4S,5R)-2-(dodecylsulfonylmethyl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 380.55 g/mol, XLogP of 1.80, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-2-(dodecylsulfonylmethyl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 5270755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).