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

C26H30Cl3NO7 — CID 135017318

IUPAC2,2,2-trichloroethyl N-[(6S,8aS)-2-phenyl-8-phenylmethoxy-6-propoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate
SMILESCCCO[C@H]1OC2COC(c3ccccc3)O[C@H]2C(OCc2ccccc2)C1NC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C26H30Cl3NO7/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/h3-12,19-24H,2,13-16H2,1H3,(H,30,31)/t19?,20?,21-,22?,23?,24+/m1/s1
InChIKeyATSHKDYGVLSLMR-DYNXZRPGSA-N
MW574.89 g/mol
LogP5.30
Rot. Bonds9

About 2,2,2-trichloroethyl N-[(6S,8aS)-2-phenyl-8-phenylmethoxy-6-propoxy-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-propoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate (PubChem CID 135017318) has the molecular formula C26H30Cl3NO7 and a molecular weight of 574.89 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[(6S,8aS)-2-phenyl-8-phenylmethoxy-6-propoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-[(6S,8aS)-2-phenyl-8-phenylmethoxy-6-propoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate
PubChem CID135017318
Molecular FormulaC26H30Cl3NO7
Molecular Weight574.89 g/mol
Exact Mass573.11
IUPAC Name2,2,2-trichloroethyl N-[(6S,8aS)-2-phenyl-8-phenylmethoxy-6-propoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate
SMILESCCCO[C@H]1OC2COC(c3ccccc3)O[C@H]2C(OCc2ccccc2)C1NC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C26H30Cl3NO7/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/h3-12,19-24H,2,13-16H2,1H3,(H,30,31)/t19?,20?,21-,22?,23?,24+/m1/s1
InChIKeyATSHKDYGVLSLMR-DYNXZRPGSA-N
XLogP5.30
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.89
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

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2-Acetamido-4,6-o-benzylidene-2-deoxy-D-glucopyranose
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((3R,5R,6R)-4-Benzyloxy-3,5-dihydroxy-6-methoxy-tetrahydro-pyran-2-ylmethyl)-carbamic acid benzyl ester
CID 44294948
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CID 389365
beta-D-Glucopyranoside, 2-propenyl 2-(acetylamino)-2-deoxy-4,6-O-(phenylmethylene)-
CID 13968148
Mls002693953
CID 253121
Benzyl 2-Acetamido-2-deoxy-4,6-O-isopropylidene-D-galactopyranoside
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CID 4912949
6-Epipurpurosamine B
CID 127266
(8-Acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl) acetate
CID 291600
benzyl N-[[(3R,4S,5S,6R)-4-benzyloxy-3,5-dihydroxy-6-methoxy-tetrahydropyran-2-yl]methyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-[(6S,8aS)-2-phenyl-8-phenylmethoxy-6-propoxy-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-propoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate (CID 135017318) is 2,2,2-trichloroethyl N-[(6S,8aS)-2-phenyl-8-phenylmethoxy-6-propoxy-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-propoxy-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-propoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate is CCCO[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-propoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate?
The InChIKey is ATSHKDYGVLSLMR-DYNXZRPGSA-N. The full InChI is InChI=1S/C26H30Cl3NO7/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/h3-12,19-24H,2,13-16H2,1H3,(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-propoxy-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-propoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate has a molecular weight of 574.89 g/mol, XLogP of 5.30, 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-propoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate is sourced from PubChem (CID 135017318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).