[(2S)-2-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] (Z)-2-methylbut-2-enoate

C19H32O13 — CID 162989351

About [(2S)-2-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] (Z)-2-methylbut-2-enoate

[(2S)-2-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] (Z)-2-methylbut-2-enoate (PubChem CID 162989351) has the molecular formula C19H32O13 and a molecular weight of 468.45 g/mol. Its IUPAC name is [(2S)-2-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] (Z)-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(2S)-2-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] (Z)-2-methylbut-2-enoate
• PubChem CID: 162989351
• Molecular Formula: C19H32O13
• Molecular Weight: 468.45 g/mol
• Exact Mass: 468.18
• IUPAC Name: [(2S)-2-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] (Z)-2-methylbut-2-enoate
• SMILES: C/C=C(/C)C(=O)OC[C@H](CO)O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C19H32O13/c1-3-9(2)16(26)28-5-10(4-20)31-17-14(24)13(23)12(22)11(32-17)6-29-18-15(25)19(27,7-21)8-30-18/h3,10-15,17-18,20-25,27H,4-8H2,1-2H3/b9-3-/t10-,11+,12+,13-,14+,15-,17+,18+,19+/m0/s1
• InChIKey: WBTQSBMQHMNGOV-RJMYFKTESA-N
• XLogP: -3.86
• TPSA: 204.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	468.45
LogP ≤ 5	-3.86
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] (Z)-2-methylbut-2-enoate?

The IUPAC name of [(2S)-2-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] (Z)-2-methylbut-2-enoate (CID 162989351) is [(2S)-2-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] (Z)-2-methylbut-2-enoate.

What is the SMILES notation for [(2S)-2-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] (Z)-2-methylbut-2-enoate?

The canonical SMILES for [(2S)-2-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)OC[C@H](CO)O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of [(2S)-2-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] (Z)-2-methylbut-2-enoate?

The InChIKey is WBTQSBMQHMNGOV-RJMYFKTESA-N. The full InChI is InChI=1S/C19H32O13/c1-3-9(2)16(26)28-5-10(4-20)31-17-14(24)13(23)12(22)11(32-17)6-29-18-15(25)19(27,7-21)8-30-18/h3,10-15,17-18,20-25,27H,4-8H2,1-2H3/b9-3-/t10-,11+,12+,13-,14+,15-,17+,18+,19+/m0/s1.

What are the key properties of [(2S)-2-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] (Z)-2-methylbut-2-enoate?

[(2S)-2-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] (Z)-2-methylbut-2-enoate has a molecular weight of 468.45 g/mol, XLogP of -3.86, 10 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 162989351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).