[(2R,3R,6S)-6-[(1R,3R)-2-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-methylcyclohexyl]oxy-3,4-dimethyl-5-(prop-2-enoxycarbonylamino)oxan-2-yl]methyl acetate

C42H59NO10 — CID 167536228

About [(2R,3R,6S)-6-[(1R,3R)-2-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-methylcyclohexyl]oxy-3,4-dimethyl-5-(prop-2-enoxycarbonylamino)oxan-2-yl]methyl acetate

[(2R,3R,6S)-6-[(1R,3R)-2-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-methylcyclohexyl]oxy-3,4-dimethyl-5-(prop-2-enoxycarbonylamino)oxan-2-yl]methyl acetate (PubChem CID 167536228) has the molecular formula C42H59NO10 and a molecular weight of 737.93 g/mol. Its IUPAC name is [(2R,3R,6S)-6-[(1R,3R)-2-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-methylcyclohexyl]oxy-3,4-dimethyl-5-(prop-2-enoxycarbonylamino)oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,6S)-6-[(1R,3R)-2-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-methylcyclohexyl]oxy-3,4-dimethyl-5-(prop-2-enoxycarbonylamino)oxan-2-yl]methyl acetate
• PubChem CID: 167536228
• Molecular Formula: C42H59NO10
• Molecular Weight: 737.93 g/mol
• Exact Mass: 737.41
• IUPAC Name: [(2R,3R,6S)-6-[(1R,3R)-2-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-methylcyclohexyl]oxy-3,4-dimethyl-5-(prop-2-enoxycarbonylamino)oxan-2-yl]methyl acetate
• SMILES: C=CCOC(=O)NC1C(C)[C@@H](C)[C@H](COC(C)=O)O[C@H]1O[C@@H]1CCC[C@@H](C)C1O[C@@H]1OC(C)[C@@H](C)[C@H](OCc2ccccc2)C1OCc1ccccc1
• InChI: InChI=1S/C42H59NO10/c1-8-22-46-42(45)43-36-28(4)27(3)35(25-47-31(7)44)52-40(36)51-34-21-15-16-26(2)37(34)53-41-39(49-24-33-19-13-10-14-20-33)38(29(5)30(6)50-41)48-23-32-17-11-9-12-18-32/h8-14,17-20,26-30,34-41H,1,15-16,21-25H2,2-7H3,(H,43,45)/t26-,27-,28?,29-,30?,34-,35+,36?,37?,38+,39?,40-,41+/m1/s1
• InChIKey: APGGEPZXGCQAME-MNOHUOAVSA-N
• XLogP: 6.97
• TPSA: 120.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.93
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,6S)-6-[(1R,3R)-2-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-methylcyclohexyl]oxy-3,4-dimethyl-5-(prop-2-enoxycarbonylamino)oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,6S)-6-[(1R,3R)-2-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-methylcyclohexyl]oxy-3,4-dimethyl-5-(prop-2-enoxycarbonylamino)oxan-2-yl]methyl acetate (CID 167536228) is [(2R,3R,6S)-6-[(1R,3R)-2-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-methylcyclohexyl]oxy-3,4-dimethyl-5-(prop-2-enoxycarbonylamino)oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,6S)-6-[(1R,3R)-2-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-methylcyclohexyl]oxy-3,4-dimethyl-5-(prop-2-enoxycarbonylamino)oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,6S)-6-[(1R,3R)-2-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-methylcyclohexyl]oxy-3,4-dimethyl-5-(prop-2-enoxycarbonylamino)oxan-2-yl]methyl acetate is C=CCOC(=O)NC1C(C)[C@@H](C)[C@H](COC(C)=O)O[C@H]1O[C@@H]1CCC[C@@H](C)C1O[C@@H]1OC(C)[C@@H](C)[C@H](OCc2ccccc2)C1OCc1ccccc1.

What is the InChIKey of [(2R,3R,6S)-6-[(1R,3R)-2-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-methylcyclohexyl]oxy-3,4-dimethyl-5-(prop-2-enoxycarbonylamino)oxan-2-yl]methyl acetate?

The InChIKey is APGGEPZXGCQAME-MNOHUOAVSA-N. The full InChI is InChI=1S/C42H59NO10/c1-8-22-46-42(45)43-36-28(4)27(3)35(25-47-31(7)44)52-40(36)51-34-21-15-16-26(2)37(34)53-41-39(49-24-33-19-13-10-14-20-33)38(29(5)30(6)50-41)48-23-32-17-11-9-12-18-32/h8-14,17-20,26-30,34-41H,1,15-16,21-25H2,2-7H3,(H,43,45)/t26-,27-,28?,29-,30?,34-,35+,36?,37?,38+,39?,40-,41+/m1/s1.

What are the key properties of [(2R,3R,6S)-6-[(1R,3R)-2-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-methylcyclohexyl]oxy-3,4-dimethyl-5-(prop-2-enoxycarbonylamino)oxan-2-yl]methyl acetate?

[(2R,3R,6S)-6-[(1R,3R)-2-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-methylcyclohexyl]oxy-3,4-dimethyl-5-(prop-2-enoxycarbonylamino)oxan-2-yl]methyl acetate has a molecular weight of 737.93 g/mol, XLogP of 6.97, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,6S)-6-[(1R,3R)-2-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-methylcyclohexyl]oxy-3,4-dimethyl-5-(prop-2-enoxycarbonylamino)oxan-2-yl]methyl acetate is sourced from PubChem (CID 167536228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).