[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(4-methylbenzoyl)oxyoxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 4-methylbenzoate

C28H34O12S — CID 25179327

IUPAC[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(4-methylbenzoyl)oxyoxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]3O[C@H](CO)[C@H](O)[C@H](OC(=O)c4ccc(C)cc4)[C@H]3O)[C@@H]2O)cc1
InChIInChI=1S/C28H34O12S/c1-13-3-7-15(8-4-13)25(35)39-23-19(31)17(11-29)37-27(21(23)33)41-28-22(34)24(20(32)18(12-30)38-28)40-26(36)16-9-5-14(2)6-10-16/h3-10,17-24,27-34H,11-12H2,1-2H3/t17-,18-,19+,20+,21-,22-,23+,24+,27+,28+/m1/s1
InChIKeyIQKFGMUEGWYWOH-HBLHJJHFSA-N
MW594.64 g/mol
LogP-0.33
Rot. Bonds8

About [(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(4-methylbenzoyl)oxyoxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 4-methylbenzoate

[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(4-methylbenzoyl)oxyoxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 4-methylbenzoate (PubChem CID 25179327) has the molecular formula C28H34O12S and a molecular weight of 594.64 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(4-methylbenzoyl)oxyoxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(4-methylbenzoyl)oxyoxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 4-methylbenzoate
PubChem CID25179327
Molecular FormulaC28H34O12S
Molecular Weight594.64 g/mol
Exact Mass594.18
IUPAC Name[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(4-methylbenzoyl)oxyoxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]3O[C@H](CO)[C@H](O)[C@H](OC(=O)c4ccc(C)cc4)[C@H]3O)[C@@H]2O)cc1
InChIInChI=1S/C28H34O12S/c1-13-3-7-15(8-4-13)25(35)39-23-19(31)17(11-29)37-27(21(23)33)41-28-22(34)24(20(32)18(12-30)38-28)40-26(36)16-9-5-14(2)6-10-16/h3-10,17-24,27-34H,11-12H2,1-2H3/t17-,18-,19+,20+,21-,22-,23+,24+,27+,28+/m1/s1
InChIKeyIQKFGMUEGWYWOH-HBLHJJHFSA-N
XLogP-0.33
TPSA192.44 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500594.64
LogP ≤ 5-0.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze [(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(4-methylbenzoyl)oxyoxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 4-methylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(4-methylbenzoyl)oxyoxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 4-methylbenzoate?
The IUPAC name of [(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(4-methylbenzoyl)oxyoxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 4-methylbenzoate (CID 25179327) is [(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(4-methylbenzoyl)oxyoxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 4-methylbenzoate.
What is the SMILES notation for [(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(4-methylbenzoyl)oxyoxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 4-methylbenzoate?
The canonical SMILES for [(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(4-methylbenzoyl)oxyoxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 4-methylbenzoate is Cc1ccc(C(=O)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]3O[C@H](CO)[C@H](O)[C@H](OC(=O)c4ccc(C)cc4)[C@H]3O)[C@@H]2O)cc1.
What is the InChIKey of [(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(4-methylbenzoyl)oxyoxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 4-methylbenzoate?
The InChIKey is IQKFGMUEGWYWOH-HBLHJJHFSA-N. The full InChI is InChI=1S/C28H34O12S/c1-13-3-7-15(8-4-13)25(35)39-23-19(31)17(11-29)37-27(21(23)33)41-28-22(34)24(20(32)18(12-30)38-28)40-26(36)16-9-5-14(2)6-10-16/h3-10,17-24,27-34H,11-12H2,1-2H3/t17-,18-,19+,20+,21-,22-,23+,24+,27+,28+/m1/s1.
What are the key properties of [(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(4-methylbenzoyl)oxyoxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 4-methylbenzoate?
[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(4-methylbenzoyl)oxyoxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 4-methylbenzoate has a molecular weight of 594.64 g/mol, XLogP of -0.33, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(4-methylbenzoyl)oxyoxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 4-methylbenzoate is sourced from PubChem (CID 25179327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).