[(2R,3R,4S,5R,6S)-3-(2,2-dimethylpropanoyloxy)-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl (3R)-3-methylpent-4-enoate

C32H42O8 — CID 101053235

About [(2R,3R,4S,5R,6S)-3-(2,2-dimethylpropanoyloxy)-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl (3R)-3-methylpent-4-enoate

[(2R,3R,4S,5R,6S)-3-(2,2-dimethylpropanoyloxy)-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl (3R)-3-methylpent-4-enoate (PubChem CID 101053235) has the molecular formula C32H42O8 and a molecular weight of 554.68 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3-(2,2-dimethylpropanoyloxy)-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl (3R)-3-methylpent-4-enoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-3-(2,2-dimethylpropanoyloxy)-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl (3R)-3-methylpent-4-enoate
• PubChem CID: 101053235
• Molecular Formula: C32H42O8
• Molecular Weight: 554.68 g/mol
• Exact Mass: 554.29
• IUPAC Name: [(2R,3R,4S,5R,6S)-3-(2,2-dimethylpropanoyloxy)-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl (3R)-3-methylpent-4-enoate
• SMILES: C=C[C@H](C)CC(=O)OC[C@H]1O[C@H](OC)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OC(=O)C(C)(C)C
• InChI: InChI=1S/C32H42O8/c1-7-22(2)18-26(33)36-21-25-27(40-31(34)32(3,4)5)28(37-19-23-14-10-8-11-15-23)29(30(35-6)39-25)38-20-24-16-12-9-13-17-24/h7-17,22,25,27-30H,1,18-21H2,2-6H3/t22-,25+,27+,28-,29+,30-/m0/s1
• InChIKey: OJHKJZAKYLPWDM-IAOWIXDWSA-N
• XLogP: 5.24
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.68
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
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 [(2R,3R,4S,5R,6S)-3-(2,2-dimethylpropanoyloxy)-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl (3R)-3-methylpent-4-enoate?

The IUPAC name of [(2R,3R,4S,5R,6S)-3-(2,2-dimethylpropanoyloxy)-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl (3R)-3-methylpent-4-enoate (CID 101053235) is [(2R,3R,4S,5R,6S)-3-(2,2-dimethylpropanoyloxy)-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl (3R)-3-methylpent-4-enoate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-3-(2,2-dimethylpropanoyloxy)-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl (3R)-3-methylpent-4-enoate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-3-(2,2-dimethylpropanoyloxy)-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl (3R)-3-methylpent-4-enoate is C=C[C@H](C)CC(=O)OC[C@H]1O[C@H](OC)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OC(=O)C(C)(C)C.

What is the InChIKey of [(2R,3R,4S,5R,6S)-3-(2,2-dimethylpropanoyloxy)-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl (3R)-3-methylpent-4-enoate?

The InChIKey is OJHKJZAKYLPWDM-IAOWIXDWSA-N. The full InChI is InChI=1S/C32H42O8/c1-7-22(2)18-26(33)36-21-25-27(40-31(34)32(3,4)5)28(37-19-23-14-10-8-11-15-23)29(30(35-6)39-25)38-20-24-16-12-9-13-17-24/h7-17,22,25,27-30H,1,18-21H2,2-6H3/t22-,25+,27+,28-,29+,30-/m0/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-3-(2,2-dimethylpropanoyloxy)-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl (3R)-3-methylpent-4-enoate?

[(2R,3R,4S,5R,6S)-3-(2,2-dimethylpropanoyloxy)-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl (3R)-3-methylpent-4-enoate has a molecular weight of 554.68 g/mol, XLogP of 5.24, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-3-(2,2-dimethylpropanoyloxy)-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl (3R)-3-methylpent-4-enoate is sourced from PubChem (CID 101053235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).