[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(naphthalene-1-carbonyloxy)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] naphthalene-1-carboxylate

C34H34O12S — CID 25147708

IUPAC[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(naphthalene-1-carbonyloxy)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] naphthalene-1-carboxylate
SMILESO=C(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](OC(=O)c3cccc4ccccc34)[C@H]2O)[C@@H]1O)c1cccc2ccccc12
InChIInChI=1S/C34H34O12S/c35-15-23-25(37)29(45-31(41)21-13-5-9-17-7-1-3-11-19(17)21)27(39)33(43-23)47-34-28(40)30(26(38)24(16-36)44-34)46-32(42)22-14-6-10-18-8-2-4-12-20(18)22/h1-14,23-30,33-40H,15-16H2/t23-,24-,25+,26+,27-,28-,29+,30+,33+,34+/m1/s1
InChIKeyNGAVLXRPPPXPBC-JBKGHAIWSA-N
MW666.70 g/mol
LogP1.36
Rot. Bonds8

About [(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(naphthalene-1-carbonyloxy)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] naphthalene-1-carboxylate

[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(naphthalene-1-carbonyloxy)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] naphthalene-1-carboxylate (PubChem CID 25147708) has the molecular formula C34H34O12S and a molecular weight of 666.70 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(naphthalene-1-carbonyloxy)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] naphthalene-1-carboxylate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(naphthalene-1-carbonyloxy)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] naphthalene-1-carboxylate
PubChem CID25147708
Molecular FormulaC34H34O12S
Molecular Weight666.70 g/mol
Exact Mass666.18
IUPAC Name[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(naphthalene-1-carbonyloxy)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] naphthalene-1-carboxylate
SMILESO=C(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](OC(=O)c3cccc4ccccc34)[C@H]2O)[C@@H]1O)c1cccc2ccccc12
InChIInChI=1S/C34H34O12S/c35-15-23-25(37)29(45-31(41)21-13-5-9-17-7-1-3-11-19(17)21)27(39)33(43-23)47-34-28(40)30(26(38)24(16-36)44-34)46-32(42)22-14-6-10-18-8-2-4-12-20(18)22/h1-14,23-30,33-40H,15-16H2/t23-,24-,25+,26+,27-,28-,29+,30+,33+,34+/m1/s1
InChIKeyNGAVLXRPPPXPBC-JBKGHAIWSA-N
XLogP1.36
TPSA192.44 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500666.70
LogP ≤ 51.36
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-(naphthalene-1-carbonyloxy)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] naphthalene-1-carboxylate 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-(naphthalene-1-carbonyloxy)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] naphthalene-1-carboxylate?
The IUPAC name of [(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(naphthalene-1-carbonyloxy)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] naphthalene-1-carboxylate (CID 25147708) is [(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(naphthalene-1-carbonyloxy)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] naphthalene-1-carboxylate.
What is the SMILES notation for [(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(naphthalene-1-carbonyloxy)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] naphthalene-1-carboxylate?
The canonical SMILES for [(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(naphthalene-1-carbonyloxy)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] naphthalene-1-carboxylate is O=C(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](OC(=O)c3cccc4ccccc34)[C@H]2O)[C@@H]1O)c1cccc2ccccc12.
What is the InChIKey of [(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(naphthalene-1-carbonyloxy)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] naphthalene-1-carboxylate?
The InChIKey is NGAVLXRPPPXPBC-JBKGHAIWSA-N. The full InChI is InChI=1S/C34H34O12S/c35-15-23-25(37)29(45-31(41)21-13-5-9-17-7-1-3-11-19(17)21)27(39)33(43-23)47-34-28(40)30(26(38)24(16-36)44-34)46-32(42)22-14-6-10-18-8-2-4-12-20(18)22/h1-14,23-30,33-40H,15-16H2/t23-,24-,25+,26+,27-,28-,29+,30+,33+,34+/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-(naphthalene-1-carbonyloxy)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] naphthalene-1-carboxylate?
[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(naphthalene-1-carbonyloxy)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] naphthalene-1-carboxylate has a molecular weight of 666.70 g/mol, XLogP of 1.36, 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-(naphthalene-1-carbonyloxy)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] naphthalene-1-carboxylate is sourced from PubChem (CID 25147708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).