[(2R)-3-(4-methylphenyl)sulfonyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxypropyl] hexanoate

C29H40O13S2 — CID 44607429

IUPAC[(2R)-3-(4-methylphenyl)sulfonyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxypropyl] hexanoate
SMILESCCCCCC(=O)OC[C@H](COS(=O)(=O)c1ccc(C)cc1)O[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C29H40O13S2/c1-4-5-6-7-25(30)38-16-21(17-39-43(34,35)22-12-8-19(2)9-13-22)41-29-28(33)27(32)26(31)24(42-29)18-40-44(36,37)23-14-10-20(3)11-15-23/h8-15,21,24,26-29,31-33H,4-7,16-18H2,1-3H3/t21-,24-,26-,27+,28-,29-/m1/s1
InChIKeyLFEBKLRQESKAED-QAJOSVNBSA-N
MW660.76 g/mol
LogP1.73
Rot. Bonds16

About [(2R)-3-(4-methylphenyl)sulfonyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxypropyl] hexanoate

[(2R)-3-(4-methylphenyl)sulfonyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxypropyl] hexanoate (PubChem CID 44607429) has the molecular formula C29H40O13S2 and a molecular weight of 660.76 g/mol. Its IUPAC name is [(2R)-3-(4-methylphenyl)sulfonyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxypropyl] hexanoate.

Molecular Properties

Compound Name[(2R)-3-(4-methylphenyl)sulfonyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxypropyl] hexanoate
PubChem CID44607429
Molecular FormulaC29H40O13S2
Molecular Weight660.76 g/mol
Exact Mass660.19
IUPAC Name[(2R)-3-(4-methylphenyl)sulfonyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxypropyl] hexanoate
SMILESCCCCCC(=O)OC[C@H](COS(=O)(=O)c1ccc(C)cc1)O[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C29H40O13S2/c1-4-5-6-7-25(30)38-16-21(17-39-43(34,35)22-12-8-19(2)9-13-22)41-29-28(33)27(32)26(31)24(42-29)18-40-44(36,37)23-14-10-20(3)11-15-23/h8-15,21,24,26-29,31-33H,4-7,16-18H2,1-3H3/t21-,24-,26-,27+,28-,29-/m1/s1
InChIKeyLFEBKLRQESKAED-QAJOSVNBSA-N
XLogP1.73
TPSA192.19 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.76
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4R,6S)-3,4-dihydroxy-6-octoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 71614744
(3,4,5-trihydroxyoxolan-2-yl)methyl 4-methylbenzenesulfonate
CID 23207115
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl hexadecanoate
CID 18650132
[(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
[(2R,3S,4S,5R)-3,4-dihydroxy-6-methoxy-5-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 154703451
[(2S)-1-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] hexacosanoate
CID 134758265
[(2S)-2-tetradecanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] hexadecanoate
CID 23428060
[1-tridecanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] hexadecanoate
CID 132996255
[1-hexanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] docosanoate
CID 138285104
[(2S)-1-tetradecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] nonadecanoate
CID 134760592
[(2S)-1-hexadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] icosanoate
CID 134756013
[1-hexadecanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] docosanoate
CID 132996570

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(4-methylphenyl)sulfonyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxypropyl] hexanoate?
The IUPAC name of [(2R)-3-(4-methylphenyl)sulfonyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxypropyl] hexanoate (CID 44607429) is [(2R)-3-(4-methylphenyl)sulfonyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxypropyl] hexanoate.
What is the SMILES notation for [(2R)-3-(4-methylphenyl)sulfonyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxypropyl] hexanoate?
The canonical SMILES for [(2R)-3-(4-methylphenyl)sulfonyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxypropyl] hexanoate is CCCCCC(=O)OC[C@H](COS(=O)(=O)c1ccc(C)cc1)O[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2R)-3-(4-methylphenyl)sulfonyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxypropyl] hexanoate?
The InChIKey is LFEBKLRQESKAED-QAJOSVNBSA-N. The full InChI is InChI=1S/C29H40O13S2/c1-4-5-6-7-25(30)38-16-21(17-39-43(34,35)22-12-8-19(2)9-13-22)41-29-28(33)27(32)26(31)24(42-29)18-40-44(36,37)23-14-10-20(3)11-15-23/h8-15,21,24,26-29,31-33H,4-7,16-18H2,1-3H3/t21-,24-,26-,27+,28-,29-/m1/s1.
What are the key properties of [(2R)-3-(4-methylphenyl)sulfonyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxypropyl] hexanoate?
[(2R)-3-(4-methylphenyl)sulfonyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxypropyl] hexanoate has a molecular weight of 660.76 g/mol, XLogP of 1.73, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-(4-methylphenyl)sulfonyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxypropyl] hexanoate is sourced from PubChem (CID 44607429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).