[(3R,4S,5S,6R)-4,5,6-trihydroxy-6-(hydroxymethyl)oxan-3-yl] (1S,4aS,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2E,6Z)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxymethyl]oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate

C32H48O17 — CID 155517698

IUPAC[(3R,4S,5S,6R)-4,5,6-trihydroxy-6-(hydroxymethyl)oxan-3-yl] (1S,4aS,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2E,6Z)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxymethyl]oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
SMILESC/C(=C/CO)CC/C=C(\C)C(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C(C(=O)O[C@@H]3CO[C@](O)(CO)[C@@H](O)C3O)[C@H]3CC[C@](C)(O)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C32H48O17/c1-15(8-10-33)5-4-6-16(2)27(40)44-12-19-22(35)24(37)25(38)30(48-19)49-29-21-17(7-9-31(21,3)42)18(11-45-29)28(41)47-20-13-46-32(43,14-34)26(39)23(20)36/h6,8,11,17,19-26,29-30,33-39,42-43H,4-5,7,9-10,12-14H2,1-3H3/b15-8-,16-6+/t17-,19-,20-,21-,22-,23?,24+,25-,26+,29+,30+,31+,32-/m1/s1
InChIKeyNEBLFWGDTOEPFU-CQPVHXNFSA-N
MW704.72 g/mol
LogP-2.62
Rot. Bonds12

About [(3R,4S,5S,6R)-4,5,6-trihydroxy-6-(hydroxymethyl)oxan-3-yl] (1S,4aS,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2E,6Z)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxymethyl]oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate

[(3R,4S,5S,6R)-4,5,6-trihydroxy-6-(hydroxymethyl)oxan-3-yl] (1S,4aS,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2E,6Z)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxymethyl]oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate (PubChem CID 155517698) has the molecular formula C32H48O17 and a molecular weight of 704.72 g/mol. Its IUPAC name is [(3R,4S,5S,6R)-4,5,6-trihydroxy-6-(hydroxymethyl)oxan-3-yl] (1S,4aS,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2E,6Z)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxymethyl]oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate.

Molecular Properties

Compound Name[(3R,4S,5S,6R)-4,5,6-trihydroxy-6-(hydroxymethyl)oxan-3-yl] (1S,4aS,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2E,6Z)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxymethyl]oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
PubChem CID155517698
Molecular FormulaC32H48O17
Molecular Weight704.72 g/mol
Exact Mass704.29
IUPAC Name[(3R,4S,5S,6R)-4,5,6-trihydroxy-6-(hydroxymethyl)oxan-3-yl] (1S,4aS,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2E,6Z)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxymethyl]oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
SMILESC/C(=C/CO)CC/C=C(\C)C(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C(C(=O)O[C@@H]3CO[C@](O)(CO)[C@@H](O)C3O)[C@H]3CC[C@](C)(O)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C32H48O17/c1-15(8-10-33)5-4-6-16(2)27(40)44-12-19-22(35)24(37)25(38)30(48-19)49-29-21-17(7-9-31(21,3)42)18(11-45-29)28(41)47-20-13-46-32(43,14-34)26(39)23(20)36/h6,8,11,17,19-26,29-30,33-39,42-43H,4-5,7,9-10,12-14H2,1-3H3/b15-8-,16-6+/t17-,19-,20-,21-,22-,23?,24+,25-,26+,29+,30+,31+,32-/m1/s1
InChIKeyNEBLFWGDTOEPFU-CQPVHXNFSA-N
XLogP-2.62
TPSA271.59 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500704.72
LogP ≤ 5-2.62
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3R,4S,5S,6R)-4,5,6-trihydroxy-6-(hydroxymethyl)oxan-3-yl] (1S,4aS,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2E,6Z)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxymethyl]oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,6R)-4,5,6-trihydroxy-6-(hydroxymethyl)oxan-3-yl] (1S,4aS,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2E,6Z)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxymethyl]oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate?
The IUPAC name of [(3R,4S,5S,6R)-4,5,6-trihydroxy-6-(hydroxymethyl)oxan-3-yl] (1S,4aS,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2E,6Z)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxymethyl]oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate (CID 155517698) is [(3R,4S,5S,6R)-4,5,6-trihydroxy-6-(hydroxymethyl)oxan-3-yl] (1S,4aS,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2E,6Z)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxymethyl]oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate.
What is the SMILES notation for [(3R,4S,5S,6R)-4,5,6-trihydroxy-6-(hydroxymethyl)oxan-3-yl] (1S,4aS,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2E,6Z)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxymethyl]oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate?
The canonical SMILES for [(3R,4S,5S,6R)-4,5,6-trihydroxy-6-(hydroxymethyl)oxan-3-yl] (1S,4aS,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2E,6Z)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxymethyl]oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate is C/C(=C/CO)CC/C=C(\C)C(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C(C(=O)O[C@@H]3CO[C@](O)(CO)[C@@H](O)C3O)[C@H]3CC[C@](C)(O)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(3R,4S,5S,6R)-4,5,6-trihydroxy-6-(hydroxymethyl)oxan-3-yl] (1S,4aS,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2E,6Z)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxymethyl]oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate?
The InChIKey is NEBLFWGDTOEPFU-CQPVHXNFSA-N. The full InChI is InChI=1S/C32H48O17/c1-15(8-10-33)5-4-6-16(2)27(40)44-12-19-22(35)24(37)25(38)30(48-19)49-29-21-17(7-9-31(21,3)42)18(11-45-29)28(41)47-20-13-46-32(43,14-34)26(39)23(20)36/h6,8,11,17,19-26,29-30,33-39,42-43H,4-5,7,9-10,12-14H2,1-3H3/b15-8-,16-6+/t17-,19-,20-,21-,22-,23?,24+,25-,26+,29+,30+,31+,32-/m1/s1.
What are the key properties of [(3R,4S,5S,6R)-4,5,6-trihydroxy-6-(hydroxymethyl)oxan-3-yl] (1S,4aS,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2E,6Z)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxymethyl]oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate?
[(3R,4S,5S,6R)-4,5,6-trihydroxy-6-(hydroxymethyl)oxan-3-yl] (1S,4aS,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2E,6Z)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxymethyl]oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate has a molecular weight of 704.72 g/mol, XLogP of -2.62, 12 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S,6R)-4,5,6-trihydroxy-6-(hydroxymethyl)oxan-3-yl] (1S,4aS,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2E,6Z)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxymethyl]oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 155517698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).