(2S,3S,4S,5R,6S)-2-(hexylsulfonylmethyl)-6-methoxyoxane-3,4,5-triol

C13H26O7S — CID 15690335

IUPAC(2S,3S,4S,5R,6S)-2-(hexylsulfonylmethyl)-6-methoxyoxane-3,4,5-triol
SMILESCCCCCCS(=O)(=O)C[C@H]1O[C@H](OC)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H26O7S/c1-3-4-5-6-7-21(17,18)8-9-10(14)11(15)12(16)13(19-2)20-9/h9-16H,3-8H2,1-2H3/t9-,10-,11+,12-,13+/m1/s1
InChIKeyDCWVJLDFARCTDI-LBELIVKGSA-N
MW326.41 g/mol
LogP-0.56
Rot. Bonds8

About (2S,3S,4S,5R,6S)-2-(hexylsulfonylmethyl)-6-methoxyoxane-3,4,5-triol

(2S,3S,4S,5R,6S)-2-(hexylsulfonylmethyl)-6-methoxyoxane-3,4,5-triol (PubChem CID 15690335) has the molecular formula C13H26O7S and a molecular weight of 326.41 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-2-(hexylsulfonylmethyl)-6-methoxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-2-(hexylsulfonylmethyl)-6-methoxyoxane-3,4,5-triol
PubChem CID15690335
Molecular FormulaC13H26O7S
Molecular Weight326.41 g/mol
Exact Mass326.14
IUPAC Name(2S,3S,4S,5R,6S)-2-(hexylsulfonylmethyl)-6-methoxyoxane-3,4,5-triol
SMILESCCCCCCS(=O)(=O)C[C@H]1O[C@H](OC)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H26O7S/c1-3-4-5-6-7-21(17,18)8-9-10(14)11(15)12(16)13(19-2)20-9/h9-16H,3-8H2,1-2H3/t9-,10-,11+,12-,13+/m1/s1
InChIKeyDCWVJLDFARCTDI-LBELIVKGSA-N
XLogP-0.56
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 5-0.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Methyl-2-S-(Alpha-D-Mannopyranosyl)-2-Thio-Alpha-D-Mannopyranoside
CID 656957
Propyl Thiopropyl Alpha-D-Mannopyranoside
CID 57339138
1-Sulfoquinovosylglycerol
CID 100920818
(2S,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methylsulfanyloxan-2-yl]sulfanyl-6-(hydroxymethyl)-2-methoxyoxane-3,4-diol
CID 5288723
sodium 2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]ethanesulfonate
CID 25169386
(2S,3R,4S,5R,6S)-2-[[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]sulfanylmethyl]-6-methoxyoxane-3,4,5-triol
CID 44156914
(2S,3S,4S,5R,6S)-2-[[3-(dichloroamino)-3-methylbutyl]sulfonylmethyl]-6-methoxyoxane-3,4,5-triol
CID 56966375
(2R,4aR,6R,7S,8S,8aR)-6-(hydroxymethyl)-2-(methylsulfonylmethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol
CID 10685473
2,3-Dihydroxypropyl 6-deoxy-6-sulfo-alpha-D-glucopyranoside
CID 192765
[(2S,3S,4S,5R,6S)-6-[(2R)-2,3-bis(oxidanyl)propoxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methanesulfonic acid
CID 44575488
(2S,3R,4S,5R,6S)-2-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]sulfanylmethyl]-6-methoxyoxane-3,4,5-triol
CID 44156920
sodium [(2S,3S,4S,5R,6S)-6-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate
CID 44575487

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-2-(hexylsulfonylmethyl)-6-methoxyoxane-3,4,5-triol?
The IUPAC name of (2S,3S,4S,5R,6S)-2-(hexylsulfonylmethyl)-6-methoxyoxane-3,4,5-triol (CID 15690335) is (2S,3S,4S,5R,6S)-2-(hexylsulfonylmethyl)-6-methoxyoxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4S,5R,6S)-2-(hexylsulfonylmethyl)-6-methoxyoxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4S,5R,6S)-2-(hexylsulfonylmethyl)-6-methoxyoxane-3,4,5-triol is CCCCCCS(=O)(=O)C[C@H]1O[C@H](OC)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4S,5R,6S)-2-(hexylsulfonylmethyl)-6-methoxyoxane-3,4,5-triol?
The InChIKey is DCWVJLDFARCTDI-LBELIVKGSA-N. The full InChI is InChI=1S/C13H26O7S/c1-3-4-5-6-7-21(17,18)8-9-10(14)11(15)12(16)13(19-2)20-9/h9-16H,3-8H2,1-2H3/t9-,10-,11+,12-,13+/m1/s1.
What are the key properties of (2S,3S,4S,5R,6S)-2-(hexylsulfonylmethyl)-6-methoxyoxane-3,4,5-triol?
(2S,3S,4S,5R,6S)-2-(hexylsulfonylmethyl)-6-methoxyoxane-3,4,5-triol has a molecular weight of 326.41 g/mol, XLogP of -0.56, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-2-(hexylsulfonylmethyl)-6-methoxyoxane-3,4,5-triol is sourced from PubChem (CID 15690335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).