[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-undec-10-enoxyoxan-2-yl]methyl hydrogen sulfate

C17H32O9S — CID 10645361

IUPAC[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-undec-10-enoxyoxan-2-yl]methyl hydrogen sulfate
SMILESC=CCCCCCCCCCO[C@@H]1O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C17H32O9S/c1-2-3-4-5-6-7-8-9-10-11-24-17-16(20)15(19)14(18)13(26-17)12-25-27(21,22)23/h2,13-20H,1,3-12H2,(H,21,22,23)/t13-,14-,15+,16-,17-/m1/s1
InChIKeyHLQKBXBXKKCLKW-NQNKBUKLSA-N
MW412.50 g/mol
LogP0.94
Rot. Bonds14

About [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-undec-10-enoxyoxan-2-yl]methyl hydrogen sulfate

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-undec-10-enoxyoxan-2-yl]methyl hydrogen sulfate (PubChem CID 10645361) has the molecular formula C17H32O9S and a molecular weight of 412.50 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-undec-10-enoxyoxan-2-yl]methyl hydrogen sulfate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-undec-10-enoxyoxan-2-yl]methyl hydrogen sulfate
PubChem CID10645361
Molecular FormulaC17H32O9S
Molecular Weight412.50 g/mol
Exact Mass412.18
IUPAC Name[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-undec-10-enoxyoxan-2-yl]methyl hydrogen sulfate
SMILESC=CCCCCCCCCCO[C@@H]1O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C17H32O9S/c1-2-3-4-5-6-7-8-9-10-11-24-17-16(20)15(19)14(18)13(26-17)12-25-27(21,22)23/h2,13-20H,1,3-12H2,(H,21,22,23)/t13-,14-,15+,16-,17-/m1/s1
InChIKeyHLQKBXBXKKCLKW-NQNKBUKLSA-N
XLogP0.94
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4R,5R,6S)-5-amino-3,4-dihydroxy-6-[(Z)-octadec-9-enoxy]oxan-2-yl]methyl hydrogen sulfate
CID 118474548
(2S,3S,4S,5R)-2-[[(2R,3S,4S,5S)-3,4-dihydroxy-5-pent-4-enoxyoxolan-2-yl]methoxy]-5-(hydroxymethyl)oxolane-3,4-diol
CID 56683097
[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hydrogen sulfate
CID 71434014
bis(2-cyanoethyl) [(2R,3S,4R,5R)-3,4-dihydroxy-5-pent-4-enoxyoxolan-2-yl]methyl phosphate
CID 10927580
2-(methoxymethyl)-5-(5-sulfanylpentoxy)oxolane-3,4-diol
CID 59345749
[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methanesulfonic acid
CID 171369513
10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydec-2-enoic acid
CID 163015649
[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl undec-10-enoate
CID 11726043
[(2S)-2-hexadecanoyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate
CID 101042128
(3,4,5-trihydroxyoxolan-2-yl)methyl hydrogen sulfate
CID 123459126
(2R,3R,4S,5R)-2-methyl-6-pent-4-enoxyoxane-3,4,5-triol
CID 121217017
5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanethial
CID 87574823

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-undec-10-enoxyoxan-2-yl]methyl hydrogen sulfate?
The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-undec-10-enoxyoxan-2-yl]methyl hydrogen sulfate (CID 10645361) is [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-undec-10-enoxyoxan-2-yl]methyl hydrogen sulfate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-undec-10-enoxyoxan-2-yl]methyl hydrogen sulfate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-undec-10-enoxyoxan-2-yl]methyl hydrogen sulfate is C=CCCCCCCCCCO[C@@H]1O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-undec-10-enoxyoxan-2-yl]methyl hydrogen sulfate?
The InChIKey is HLQKBXBXKKCLKW-NQNKBUKLSA-N. The full InChI is InChI=1S/C17H32O9S/c1-2-3-4-5-6-7-8-9-10-11-24-17-16(20)15(19)14(18)13(26-17)12-25-27(21,22)23/h2,13-20H,1,3-12H2,(H,21,22,23)/t13-,14-,15+,16-,17-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-undec-10-enoxyoxan-2-yl]methyl hydrogen sulfate?
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-undec-10-enoxyoxan-2-yl]methyl hydrogen sulfate has a molecular weight of 412.50 g/mol, XLogP of 0.94, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-undec-10-enoxyoxan-2-yl]methyl hydrogen sulfate is sourced from PubChem (CID 10645361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).