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

C28H34O14S — CID 25147695

IUPAC[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(3-methoxybenzoyl)oxyoxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-methoxybenzoate
SMILESCOc1cccc(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)c4cccc(OC)c4)[C@H]3O)[C@@H]2O)c1
InChIInChI=1S/C28H34O14S/c1-37-15-7-3-5-13(9-15)25(35)41-23-19(31)17(11-29)39-27(21(23)33)43-28-22(34)24(20(32)18(12-30)40-28)42-26(36)14-6-4-8-16(10-14)38-2/h3-10,17-24,27-34H,11-12H2,1-2H3/t17-,18-,19+,20+,21-,22-,23+,24+,27+,28+/m1/s1
InChIKeyPYUPLRRKRLRMIP-HBLHJJHFSA-N
MW626.63 g/mol
LogP-0.93
Rot. Bonds10

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

[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(3-methoxybenzoyl)oxyoxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-methoxybenzoate (PubChem CID 25147695) has the molecular formula C28H34O14S and a molecular weight of 626.63 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(3-methoxybenzoyl)oxyoxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-methoxybenzoate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(3-methoxybenzoyl)oxyoxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-methoxybenzoate
PubChem CID25147695
Molecular FormulaC28H34O14S
Molecular Weight626.63 g/mol
Exact Mass626.17
IUPAC Name[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(3-methoxybenzoyl)oxyoxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-methoxybenzoate
SMILESCOc1cccc(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)c4cccc(OC)c4)[C@H]3O)[C@@H]2O)c1
InChIInChI=1S/C28H34O14S/c1-37-15-7-3-5-13(9-15)25(35)41-23-19(31)17(11-29)39-27(21(23)33)43-28-22(34)24(20(32)18(12-30)40-28)42-26(36)14-6-4-8-16(10-14)38-2/h3-10,17-24,27-34H,11-12H2,1-2H3/t17-,18-,19+,20+,21-,22-,23+,24+,27+,28+/m1/s1
InChIKeyPYUPLRRKRLRMIP-HBLHJJHFSA-N
XLogP-0.93
TPSA210.90 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500626.63
LogP ≤ 5-0.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze [(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(3-methoxybenzoyl)oxyoxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-methoxybenzoate 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-(3-methoxybenzoyl)oxyoxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-methoxybenzoate?
The IUPAC name of [(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(3-methoxybenzoyl)oxyoxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-methoxybenzoate (CID 25147695) is [(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(3-methoxybenzoyl)oxyoxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-methoxybenzoate.
What is the SMILES notation for [(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(3-methoxybenzoyl)oxyoxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-methoxybenzoate?
The canonical SMILES for [(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(3-methoxybenzoyl)oxyoxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-methoxybenzoate is COc1cccc(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)c4cccc(OC)c4)[C@H]3O)[C@@H]2O)c1.
What is the InChIKey of [(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(3-methoxybenzoyl)oxyoxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-methoxybenzoate?
The InChIKey is PYUPLRRKRLRMIP-HBLHJJHFSA-N. The full InChI is InChI=1S/C28H34O14S/c1-37-15-7-3-5-13(9-15)25(35)41-23-19(31)17(11-29)39-27(21(23)33)43-28-22(34)24(20(32)18(12-30)40-28)42-26(36)14-6-4-8-16(10-14)38-2/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-(3-methoxybenzoyl)oxyoxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-methoxybenzoate?
[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(3-methoxybenzoyl)oxyoxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-methoxybenzoate has a molecular weight of 626.63 g/mol, XLogP of -0.93, 10 rotatable bonds, 6 hydrogen bond donors, and 15 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-(3-methoxybenzoyl)oxyoxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-methoxybenzoate is sourced from PubChem (CID 25147695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).