[(2R,3S,4R,5R,6S)-3-hydroxy-4-[(3R)-3-methoxydecoxy]-6-prop-1-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl prop-2-enyl carbonate

C27H44Cl3NO10 — CID 139901853

About [(2R,3S,4R,5R,6S)-3-hydroxy-4-[(3R)-3-methoxydecoxy]-6-prop-1-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl prop-2-enyl carbonate

[(2R,3S,4R,5R,6S)-3-hydroxy-4-[(3R)-3-methoxydecoxy]-6-prop-1-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl prop-2-enyl carbonate (PubChem CID 139901853) has the molecular formula C27H44Cl3NO10 and a molecular weight of 649.00 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-3-hydroxy-4-[(3R)-3-methoxydecoxy]-6-prop-1-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl prop-2-enyl carbonate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6S)-3-hydroxy-4-[(3R)-3-methoxydecoxy]-6-prop-1-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl prop-2-enyl carbonate
• PubChem CID: 139901853
• Molecular Formula: C27H44Cl3NO10
• Molecular Weight: 649.00 g/mol
• Exact Mass: 647.20
• IUPAC Name: [(2R,3S,4R,5R,6S)-3-hydroxy-4-[(3R)-3-methoxydecoxy]-6-prop-1-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl prop-2-enyl carbonate
• SMILES: C=CCOC(=O)OC[C@H]1O[C@H](OC=CC)[C@H](NC(=O)OCC(Cl)(Cl)Cl)[C@@H](OCC[C@@H](CCCCCCC)OC)[C@@H]1O
• InChI: InChI=1S/C27H44Cl3NO10/c1-5-8-9-10-11-12-19(35-4)13-16-36-23-21(31-25(33)40-18-27(28,29)30)24(37-14-6-2)41-20(22(23)32)17-39-26(34)38-15-7-3/h6-7,14,19-24,32H,3,5,8-13,15-18H2,1-2,4H3,(H,31,33)/t19-,20-,21-,22-,23-,24+/m1/s1
• InChIKey: RAXJPXKHUMFVCI-QALHXSLCSA-N
• XLogP: 5.58
• TPSA: 131.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.00
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-3-hydroxy-4-[(3R)-3-methoxydecoxy]-6-prop-1-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl prop-2-enyl carbonate?

The IUPAC name of [(2R,3S,4R,5R,6S)-3-hydroxy-4-[(3R)-3-methoxydecoxy]-6-prop-1-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl prop-2-enyl carbonate (CID 139901853) is [(2R,3S,4R,5R,6S)-3-hydroxy-4-[(3R)-3-methoxydecoxy]-6-prop-1-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl prop-2-enyl carbonate.

What is the SMILES notation for [(2R,3S,4R,5R,6S)-3-hydroxy-4-[(3R)-3-methoxydecoxy]-6-prop-1-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl prop-2-enyl carbonate?

The canonical SMILES for [(2R,3S,4R,5R,6S)-3-hydroxy-4-[(3R)-3-methoxydecoxy]-6-prop-1-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl prop-2-enyl carbonate is C=CCOC(=O)OC[C@H]1O[C@H](OC=CC)[C@H](NC(=O)OCC(Cl)(Cl)Cl)[C@@H](OCC[C@@H](CCCCCCC)OC)[C@@H]1O.

What is the InChIKey of [(2R,3S,4R,5R,6S)-3-hydroxy-4-[(3R)-3-methoxydecoxy]-6-prop-1-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl prop-2-enyl carbonate?

The InChIKey is RAXJPXKHUMFVCI-QALHXSLCSA-N. The full InChI is InChI=1S/C27H44Cl3NO10/c1-5-8-9-10-11-12-19(35-4)13-16-36-23-21(31-25(33)40-18-27(28,29)30)24(37-14-6-2)41-20(22(23)32)17-39-26(34)38-15-7-3/h6-7,14,19-24,32H,3,5,8-13,15-18H2,1-2,4H3,(H,31,33)/t19-,20-,21-,22-,23-,24+/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6S)-3-hydroxy-4-[(3R)-3-methoxydecoxy]-6-prop-1-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl prop-2-enyl carbonate?

[(2R,3S,4R,5R,6S)-3-hydroxy-4-[(3R)-3-methoxydecoxy]-6-prop-1-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl prop-2-enyl carbonate has a molecular weight of 649.00 g/mol, XLogP of 5.58, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6S)-3-hydroxy-4-[(3R)-3-methoxydecoxy]-6-prop-1-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl prop-2-enyl carbonate is sourced from PubChem (CID 139901853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).