2,2,2-trichloroethyl N-[(6S,8aS)-2-phenyl-8-phenylmethoxy-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate

C26H28Cl3NO7 — CID 135017387

About 2,2,2-trichloroethyl N-[(6S,8aS)-2-phenyl-8-phenylmethoxy-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate

2,2,2-trichloroethyl N-[(6S,8aS)-2-phenyl-8-phenylmethoxy-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate (PubChem CID 135017387) has the molecular formula C26H28Cl3NO7 and a molecular weight of 572.87 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[(6S,8aS)-2-phenyl-8-phenylmethoxy-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl N-[(6S,8aS)-2-phenyl-8-phenylmethoxy-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate
• PubChem CID: 135017387
• Molecular Formula: C26H28Cl3NO7
• Molecular Weight: 572.87 g/mol
• Exact Mass: 571.09
• IUPAC Name: 2,2,2-trichloroethyl N-[(6S,8aS)-2-phenyl-8-phenylmethoxy-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate
• SMILES: C=CCO[C@H]1OC2COC(c3ccccc3)O[C@H]2C(OCc2ccccc2)C1NC(=O)OCC(Cl)(Cl)Cl
• InChI: InChI=1S/C26H28Cl3NO7/c1-2-13-32-24-20(30-25(31)35-16-26(27,28)29)22(33-14-17-9-5-3-6-10-17)21-19(36-24)15-34-23(37-21)18-11-7-4-8-12-18/h2-12,19-24H,1,13-16H2,(H,30,31)/t19?,20?,21-,22?,23?,24+/m1/s1
• InChIKey: CVEOXIHKXXOFQP-DYNXZRPGSA-N
• XLogP: 5.08
• TPSA: 84.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.87
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-[(6S,8aS)-2-phenyl-8-phenylmethoxy-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate?

The IUPAC name of 2,2,2-trichloroethyl N-[(6S,8aS)-2-phenyl-8-phenylmethoxy-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate (CID 135017387) is 2,2,2-trichloroethyl N-[(6S,8aS)-2-phenyl-8-phenylmethoxy-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate.

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

The canonical SMILES for 2,2,2-trichloroethyl N-[(6S,8aS)-2-phenyl-8-phenylmethoxy-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate is C=CCO[C@H]1OC2COC(c3ccccc3)O[C@H]2C(OCc2ccccc2)C1NC(=O)OCC(Cl)(Cl)Cl.

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

The InChIKey is CVEOXIHKXXOFQP-DYNXZRPGSA-N. The full InChI is InChI=1S/C26H28Cl3NO7/c1-2-13-32-24-20(30-25(31)35-16-26(27,28)29)22(33-14-17-9-5-3-6-10-17)21-19(36-24)15-34-23(37-21)18-11-7-4-8-12-18/h2-12,19-24H,1,13-16H2,(H,30,31)/t19?,20?,21-,22?,23?,24+/m1/s1.

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

2,2,2-trichloroethyl N-[(6S,8aS)-2-phenyl-8-phenylmethoxy-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate has a molecular weight of 572.87 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl N-[(6S,8aS)-2-phenyl-8-phenylmethoxy-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate is sourced from PubChem (CID 135017387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).