(2S,3R,4S,5S,6S)-2-methoxy-6-(octylsulfonylmethyl)oxane-3,4,5-triol

C15H30O7S — CID 15690336

IUPAC(2S,3R,4S,5S,6S)-2-methoxy-6-(octylsulfonylmethyl)oxane-3,4,5-triol
SMILESCCCCCCCCS(=O)(=O)C[C@H]1O[C@H](OC)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H30O7S/c1-3-4-5-6-7-8-9-23(19,20)10-11-12(16)13(17)14(18)15(21-2)22-11/h11-18H,3-10H2,1-2H3/t11-,12-,13+,14-,15+/m1/s1
InChIKeyGENXUHXPZGCBBO-QMIVOQANSA-N
MW354.47 g/mol
LogP0.22
Rot. Bonds10

About (2S,3R,4S,5S,6S)-2-methoxy-6-(octylsulfonylmethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6S)-2-methoxy-6-(octylsulfonylmethyl)oxane-3,4,5-triol (PubChem CID 15690336) has the molecular formula C15H30O7S and a molecular weight of 354.47 g/mol. Its IUPAC name is (2S,3R,4S,5S,6S)-2-methoxy-6-(octylsulfonylmethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6S)-2-methoxy-6-(octylsulfonylmethyl)oxane-3,4,5-triol
PubChem CID15690336
Molecular FormulaC15H30O7S
Molecular Weight354.47 g/mol
Exact Mass354.17
IUPAC Name(2S,3R,4S,5S,6S)-2-methoxy-6-(octylsulfonylmethyl)oxane-3,4,5-triol
SMILESCCCCCCCCS(=O)(=O)C[C@H]1O[C@H](OC)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H30O7S/c1-3-4-5-6-7-8-9-23(19,20)10-11-12(16)13(17)14(18)15(21-2)22-11/h11-18H,3-10H2,1-2H3/t11-,12-,13+,14-,15+/m1/s1
InChIKeyGENXUHXPZGCBBO-QMIVOQANSA-N
XLogP0.22
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 50.22
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

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CID 57339138
1-Sulfoquinovosylglycerol
CID 100920818
Octyl 4-O-Beta-D-Allopyranosyl-1-Thio-Beta-D-Altropyranoside
CID 86290234
sodium 2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]ethanesulfonate
CID 25169386
(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
Decyl-beta-D-1-thiomaltopyranoside
CID 10345813
Undecyl 4-O-alpha-D-glucopyranosyl-1-thio-beta-D-glucopyranoside
CID 11504459
sodium [(2S,3S,4S,5R,6S)-6-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate
CID 44575487
(2R,3S,4S,5S,6R)-2-(hexylsulfonyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
CID 46894459
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(octylsulfonyl)tetrahydro-2H-pyran-3,4,5-triol
CID 46894460

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6S)-2-methoxy-6-(octylsulfonylmethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6S)-2-methoxy-6-(octylsulfonylmethyl)oxane-3,4,5-triol (CID 15690336) is (2S,3R,4S,5S,6S)-2-methoxy-6-(octylsulfonylmethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6S)-2-methoxy-6-(octylsulfonylmethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6S)-2-methoxy-6-(octylsulfonylmethyl)oxane-3,4,5-triol is CCCCCCCCS(=O)(=O)C[C@H]1O[C@H](OC)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4S,5S,6S)-2-methoxy-6-(octylsulfonylmethyl)oxane-3,4,5-triol?
The InChIKey is GENXUHXPZGCBBO-QMIVOQANSA-N. The full InChI is InChI=1S/C15H30O7S/c1-3-4-5-6-7-8-9-23(19,20)10-11-12(16)13(17)14(18)15(21-2)22-11/h11-18H,3-10H2,1-2H3/t11-,12-,13+,14-,15+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6S)-2-methoxy-6-(octylsulfonylmethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6S)-2-methoxy-6-(octylsulfonylmethyl)oxane-3,4,5-triol has a molecular weight of 354.47 g/mol, XLogP of 0.22, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6S)-2-methoxy-6-(octylsulfonylmethyl)oxane-3,4,5-triol is sourced from PubChem (CID 15690336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).