2,2,2-trichloroethyl N-[(4aR,6S,7R,8R,8aS)-6,8-dihydroxy-7-(1-hydroxyethyl)-2,2-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]carbamate

C14H22Cl3NO8 — CID 67867682

IUPAC2,2,2-trichloroethyl N-[(4aR,6S,7R,8R,8aS)-6,8-dihydroxy-7-(1-hydroxyethyl)-2,2-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]carbamate
SMILESCC(O)[C@]1(NC(=O)OCC(Cl)(Cl)Cl)[C@@H](O)O[C@@H]2COC(C)(C)O[C@H]2[C@@H]1O
InChIInChI=1S/C14H22Cl3NO8/c1-6(19)14(18-11(22)23-5-13(15,16)17)9(20)8-7(25-10(14)21)4-24-12(2,3)26-8/h6-10,19-21H,4-5H2,1-3H3,(H,18,22)/t6?,7-,8-,9+,10+,14-/m1/s1
InChIKeyBFRRTTMQRLHZEK-BEMDQAOISA-N
MW438.69 g/mol
LogP0.43
Rot. Bonds3

About 2,2,2-trichloroethyl N-[(4aR,6S,7R,8R,8aS)-6,8-dihydroxy-7-(1-hydroxyethyl)-2,2-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]carbamate

2,2,2-trichloroethyl N-[(4aR,6S,7R,8R,8aS)-6,8-dihydroxy-7-(1-hydroxyethyl)-2,2-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]carbamate (PubChem CID 67867682) has the molecular formula C14H22Cl3NO8 and a molecular weight of 438.69 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[(4aR,6S,7R,8R,8aS)-6,8-dihydroxy-7-(1-hydroxyethyl)-2,2-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]carbamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-[(4aR,6S,7R,8R,8aS)-6,8-dihydroxy-7-(1-hydroxyethyl)-2,2-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]carbamate
PubChem CID67867682
Molecular FormulaC14H22Cl3NO8
Molecular Weight438.69 g/mol
Exact Mass437.04
IUPAC Name2,2,2-trichloroethyl N-[(4aR,6S,7R,8R,8aS)-6,8-dihydroxy-7-(1-hydroxyethyl)-2,2-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]carbamate
SMILESCC(O)[C@]1(NC(=O)OCC(Cl)(Cl)Cl)[C@@H](O)O[C@@H]2COC(C)(C)O[C@H]2[C@@H]1O
InChIInChI=1S/C14H22Cl3NO8/c1-6(19)14(18-11(22)23-5-13(15,16)17)9(20)8-7(25-10(14)21)4-24-12(2,3)26-8/h6-10,19-21H,4-5H2,1-3H3,(H,18,22)/t6?,7-,8-,9+,10+,14-/m1/s1
InChIKeyBFRRTTMQRLHZEK-BEMDQAOISA-N
XLogP0.43
TPSA126.71 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.69
LogP ≤ 50.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2,2,2-trichloroethyl N-[(4aR,6S,7R,8R,8aS)-6,8-dihydroxy-7-(1-hydroxyethyl)-2,2-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-[(4aR,6S,7R,8R,8aS)-6,8-dihydroxy-7-(1-hydroxyethyl)-2,2-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]carbamate?
The IUPAC name of 2,2,2-trichloroethyl N-[(4aR,6S,7R,8R,8aS)-6,8-dihydroxy-7-(1-hydroxyethyl)-2,2-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]carbamate (CID 67867682) is 2,2,2-trichloroethyl N-[(4aR,6S,7R,8R,8aS)-6,8-dihydroxy-7-(1-hydroxyethyl)-2,2-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]carbamate.
What is the SMILES notation for 2,2,2-trichloroethyl N-[(4aR,6S,7R,8R,8aS)-6,8-dihydroxy-7-(1-hydroxyethyl)-2,2-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]carbamate?
The canonical SMILES for 2,2,2-trichloroethyl N-[(4aR,6S,7R,8R,8aS)-6,8-dihydroxy-7-(1-hydroxyethyl)-2,2-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]carbamate is CC(O)[C@]1(NC(=O)OCC(Cl)(Cl)Cl)[C@@H](O)O[C@@H]2COC(C)(C)O[C@H]2[C@@H]1O.
What is the InChIKey of 2,2,2-trichloroethyl N-[(4aR,6S,7R,8R,8aS)-6,8-dihydroxy-7-(1-hydroxyethyl)-2,2-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]carbamate?
The InChIKey is BFRRTTMQRLHZEK-BEMDQAOISA-N. The full InChI is InChI=1S/C14H22Cl3NO8/c1-6(19)14(18-11(22)23-5-13(15,16)17)9(20)8-7(25-10(14)21)4-24-12(2,3)26-8/h6-10,19-21H,4-5H2,1-3H3,(H,18,22)/t6?,7-,8-,9+,10+,14-/m1/s1.
What are the key properties of 2,2,2-trichloroethyl N-[(4aR,6S,7R,8R,8aS)-6,8-dihydroxy-7-(1-hydroxyethyl)-2,2-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]carbamate?
2,2,2-trichloroethyl N-[(4aR,6S,7R,8R,8aS)-6,8-dihydroxy-7-(1-hydroxyethyl)-2,2-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]carbamate has a molecular weight of 438.69 g/mol, XLogP of 0.43, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl N-[(4aR,6S,7R,8R,8aS)-6,8-dihydroxy-7-(1-hydroxyethyl)-2,2-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]carbamate is sourced from PubChem (CID 67867682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).