[(6S,8R,8aS)-2-phenyl-6-prop-2-enoxy-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-tetradecanoyloxytetradecanoate

C47H74Cl3NO10 — CID 162774489

About [(6S,8R,8aS)-2-phenyl-6-prop-2-enoxy-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-tetradecanoyloxytetradecanoate

[(6S,8R,8aS)-2-phenyl-6-prop-2-enoxy-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-tetradecanoyloxytetradecanoate (PubChem CID 162774489) has the molecular formula C47H74Cl3NO10 and a molecular weight of 919.46 g/mol. Its IUPAC name is [(6S,8R,8aS)-2-phenyl-6-prop-2-enoxy-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-tetradecanoyloxytetradecanoate.

Molecular Properties

• Compound Name: [(6S,8R,8aS)-2-phenyl-6-prop-2-enoxy-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-tetradecanoyloxytetradecanoate
• PubChem CID: 162774489
• Molecular Formula: C47H74Cl3NO10
• Molecular Weight: 919.46 g/mol
• Exact Mass: 917.44
• IUPAC Name: [(6S,8R,8aS)-2-phenyl-6-prop-2-enoxy-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-tetradecanoyloxytetradecanoate
• SMILES: C=CCO[C@H]1OC2COC(c3ccccc3)O[C@H]2[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)C1NC(=O)OCC(Cl)(Cl)Cl
• InChI: InChI=1S/C47H74Cl3NO10/c1-4-7-9-11-13-15-16-18-20-22-27-31-39(52)58-37(30-26-21-19-17-14-12-10-8-5-2)33-40(53)60-43-41(51-46(54)57-35-47(48,49)50)45(55-32-6-3)59-38-34-56-44(61-42(38)43)36-28-24-23-25-29-36/h6,23-25,28-29,37-38,41-45H,3-5,7-22,26-27,30-35H2,1-2H3,(H,51,54)/t37-,38?,41?,42-,43-,44?,45+/m1/s1
• InChIKey: BRSLZCYBACRRDH-WYYIWGNASA-N
• XLogP: 12.33
• TPSA: 127.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 32
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.46
LogP ≤ 5	12.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 [(6S,8R,8aS)-2-phenyl-6-prop-2-enoxy-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-tetradecanoyloxytetradecanoate?

The IUPAC name of [(6S,8R,8aS)-2-phenyl-6-prop-2-enoxy-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-tetradecanoyloxytetradecanoate (CID 162774489) is [(6S,8R,8aS)-2-phenyl-6-prop-2-enoxy-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-tetradecanoyloxytetradecanoate.

What is the SMILES notation for [(6S,8R,8aS)-2-phenyl-6-prop-2-enoxy-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-tetradecanoyloxytetradecanoate?

The canonical SMILES for [(6S,8R,8aS)-2-phenyl-6-prop-2-enoxy-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-tetradecanoyloxytetradecanoate is C=CCO[C@H]1OC2COC(c3ccccc3)O[C@H]2[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)C1NC(=O)OCC(Cl)(Cl)Cl.

What is the InChIKey of [(6S,8R,8aS)-2-phenyl-6-prop-2-enoxy-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-tetradecanoyloxytetradecanoate?

The InChIKey is BRSLZCYBACRRDH-WYYIWGNASA-N. The full InChI is InChI=1S/C47H74Cl3NO10/c1-4-7-9-11-13-15-16-18-20-22-27-31-39(52)58-37(30-26-21-19-17-14-12-10-8-5-2)33-40(53)60-43-41(51-46(54)57-35-47(48,49)50)45(55-32-6-3)59-38-34-56-44(61-42(38)43)36-28-24-23-25-29-36/h6,23-25,28-29,37-38,41-45H,3-5,7-22,26-27,30-35H2,1-2H3,(H,51,54)/t37-,38?,41?,42-,43-,44?,45+/m1/s1.

What are the key properties of [(6S,8R,8aS)-2-phenyl-6-prop-2-enoxy-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-tetradecanoyloxytetradecanoate?

[(6S,8R,8aS)-2-phenyl-6-prop-2-enoxy-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-tetradecanoyloxytetradecanoate has a molecular weight of 919.46 g/mol, XLogP of 12.33, 32 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(6S,8R,8aS)-2-phenyl-6-prop-2-enoxy-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-tetradecanoyloxytetradecanoate is sourced from PubChem (CID 162774489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).