benzyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pent-3-enoate

C31H41NO13 — CID 11192992

About benzyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pent-3-enoate

benzyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pent-3-enoate (PubChem CID 11192992) has the molecular formula C31H41NO13 and a molecular weight of 635.66 g/mol. Its IUPAC name is benzyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pent-3-enoate.

Molecular Properties

• Compound Name: benzyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pent-3-enoate
• PubChem CID: 11192992
• Molecular Formula: C31H41NO13
• Molecular Weight: 635.66 g/mol
• Exact Mass: 635.26
• IUPAC Name: benzyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pent-3-enoate
• SMILES: CC(=O)OC[C@H]1O[C@H](C/C=C/[C@H](NC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C31H41NO13/c1-18(33)39-17-25-27(42-20(3)35)28(43-21(4)36)26(41-19(2)34)24(44-25)15-11-14-23(32-30(38)45-31(5,6)7)29(37)40-16-22-12-9-8-10-13-22/h8-14,23-28H,15-17H2,1-7H3,(H,32,38)/b14-11+/t23-,24+,25+,26-,27+,28+/m0/s1
• InChIKey: UVCZUZRJHARQFD-NQLDMNPHSA-N
• XLogP: 2.69
• TPSA: 179.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.66
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pent-3-enoate?

The IUPAC name of benzyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pent-3-enoate (CID 11192992) is benzyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pent-3-enoate.

What is the SMILES notation for benzyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pent-3-enoate?

The canonical SMILES for benzyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pent-3-enoate is CC(=O)OC[C@H]1O[C@H](C/C=C/[C@H](NC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of benzyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pent-3-enoate?

The InChIKey is UVCZUZRJHARQFD-NQLDMNPHSA-N. The full InChI is InChI=1S/C31H41NO13/c1-18(33)39-17-25-27(42-20(3)35)28(43-21(4)36)26(41-19(2)34)24(44-25)15-11-14-23(32-30(38)45-31(5,6)7)29(37)40-16-22-12-9-8-10-13-22/h8-14,23-28H,15-17H2,1-7H3,(H,32,38)/b14-11+/t23-,24+,25+,26-,27+,28+/m0/s1.

What are the key properties of benzyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pent-3-enoate?

benzyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pent-3-enoate has a molecular weight of 635.66 g/mol, XLogP of 2.69, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pent-3-enoate is sourced from PubChem (CID 11192992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).