methyl (2S)-4-[[(2R,3S,4S,5R)-3-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate

C31H41NO8 — CID 11455716

About methyl (2S)-4-[[(2R,3S,4S,5R)-3-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate

methyl (2S)-4-[[(2R,3S,4S,5R)-3-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate (PubChem CID 11455716) has the molecular formula C31H41NO8 and a molecular weight of 555.67 g/mol. Its IUPAC name is methyl (2S)-4-[[(2R,3S,4S,5R)-3-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate.

Molecular Properties

• Compound Name: methyl (2S)-4-[[(2R,3S,4S,5R)-3-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
• PubChem CID: 11455716
• Molecular Formula: C31H41NO8
• Molecular Weight: 555.67 g/mol
• Exact Mass: 555.28
• IUPAC Name: methyl (2S)-4-[[(2R,3S,4S,5R)-3-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
• SMILES: C=C(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)C[C@H]1OC[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1O
• InChI: InChI=1S/C31H41NO8/c1-21(16-24(29(34)36-5)32-30(35)40-31(2,3)4)17-25-27(33)28(39-19-23-14-10-7-11-15-23)26(20-38-25)37-18-22-12-8-6-9-13-22/h6-15,24-28,33H,1,16-20H2,2-5H3,(H,32,35)/t24-,25+,26+,27-,28+/m0/s1
• InChIKey: BEPCVCFROMYIRW-RKJAVHAZSA-N
• XLogP: 4.32
• TPSA: 112.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.67
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-[[(2R,3S,4S,5R)-3-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?

The IUPAC name of methyl (2S)-4-[[(2R,3S,4S,5R)-3-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate (CID 11455716) is methyl (2S)-4-[[(2R,3S,4S,5R)-3-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate.

What is the SMILES notation for methyl (2S)-4-[[(2R,3S,4S,5R)-3-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?

The canonical SMILES for methyl (2S)-4-[[(2R,3S,4S,5R)-3-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate is C=C(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)C[C@H]1OC[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1O.

What is the InChIKey of methyl (2S)-4-[[(2R,3S,4S,5R)-3-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?

The InChIKey is BEPCVCFROMYIRW-RKJAVHAZSA-N. The full InChI is InChI=1S/C31H41NO8/c1-21(16-24(29(34)36-5)32-30(35)40-31(2,3)4)17-25-27(33)28(39-19-23-14-10-7-11-15-23)26(20-38-25)37-18-22-12-8-6-9-13-22/h6-15,24-28,33H,1,16-20H2,2-5H3,(H,32,35)/t24-,25+,26+,27-,28+/m0/s1.

What are the key properties of methyl (2S)-4-[[(2R,3S,4S,5R)-3-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?

methyl (2S)-4-[[(2R,3S,4S,5R)-3-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate has a molecular weight of 555.67 g/mol, XLogP of 4.32, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-4-[[(2R,3S,4S,5R)-3-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate is sourced from PubChem (CID 11455716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).