[(E)-1-[(3aS,4S,6R,6aS)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethylideneamino] N-(3-fluorophenyl)carbamate

C28H43FN2O6 — CID 11526510

IUPAC[(E)-1-[(3aS,4S,6R,6aS)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethylideneamino] N-(3-fluorophenyl)carbamate
SMILESCCCCCCCCCCCCO[C@H]1O[C@H](/C(C)=N/OC(=O)Nc2cccc(F)c2)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C28H43FN2O6/c1-5-6-7-8-9-10-11-12-13-14-18-33-26-25-24(35-28(3,4)36-25)23(34-26)20(2)31-37-27(32)30-22-17-15-16-21(29)19-22/h15-17,19,23-26H,5-14,18H2,1-4H3,(H,30,32)/b31-20+/t23-,24+,25+,26+/m1/s1
InChIKeyIJMCJCLECNSFEZ-SULZMGQHSA-N
MW522.66 g/mol
LogP6.93
Rot. Bonds15

About [(E)-1-[(3aS,4S,6R,6aS)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethylideneamino] N-(3-fluorophenyl)carbamate

[(E)-1-[(3aS,4S,6R,6aS)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethylideneamino] N-(3-fluorophenyl)carbamate (PubChem CID 11526510) has the molecular formula C28H43FN2O6 and a molecular weight of 522.66 g/mol. Its IUPAC name is [(E)-1-[(3aS,4S,6R,6aS)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethylideneamino] N-(3-fluorophenyl)carbamate.

Molecular Properties

Compound Name[(E)-1-[(3aS,4S,6R,6aS)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethylideneamino] N-(3-fluorophenyl)carbamate
PubChem CID11526510
Molecular FormulaC28H43FN2O6
Molecular Weight522.66 g/mol
Exact Mass522.31
IUPAC Name[(E)-1-[(3aS,4S,6R,6aS)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethylideneamino] N-(3-fluorophenyl)carbamate
SMILESCCCCCCCCCCCCO[C@H]1O[C@H](/C(C)=N/OC(=O)Nc2cccc(F)c2)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C28H43FN2O6/c1-5-6-7-8-9-10-11-12-13-14-18-33-26-25-24(35-28(3,4)36-25)23(34-26)20(2)31-37-27(32)30-22-17-15-16-21(29)19-22/h15-17,19,23-26H,5-14,18H2,1-4H3,(H,30,32)/b31-20+/t23-,24+,25+,26+/m1/s1
InChIKeyIJMCJCLECNSFEZ-SULZMGQHSA-N
XLogP6.93
TPSA87.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.66
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-[(3aS,4S,6R,6aS)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethylideneamino] N-(3-fluorophenyl)carbamate?
The IUPAC name of [(E)-1-[(3aS,4S,6R,6aS)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethylideneamino] N-(3-fluorophenyl)carbamate (CID 11526510) is [(E)-1-[(3aS,4S,6R,6aS)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethylideneamino] N-(3-fluorophenyl)carbamate.
What is the SMILES notation for [(E)-1-[(3aS,4S,6R,6aS)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethylideneamino] N-(3-fluorophenyl)carbamate?
The canonical SMILES for [(E)-1-[(3aS,4S,6R,6aS)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethylideneamino] N-(3-fluorophenyl)carbamate is CCCCCCCCCCCCO[C@H]1O[C@H](/C(C)=N/OC(=O)Nc2cccc(F)c2)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of [(E)-1-[(3aS,4S,6R,6aS)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethylideneamino] N-(3-fluorophenyl)carbamate?
The InChIKey is IJMCJCLECNSFEZ-SULZMGQHSA-N. The full InChI is InChI=1S/C28H43FN2O6/c1-5-6-7-8-9-10-11-12-13-14-18-33-26-25-24(35-28(3,4)36-25)23(34-26)20(2)31-37-27(32)30-22-17-15-16-21(29)19-22/h15-17,19,23-26H,5-14,18H2,1-4H3,(H,30,32)/b31-20+/t23-,24+,25+,26+/m1/s1.
What are the key properties of [(E)-1-[(3aS,4S,6R,6aS)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethylideneamino] N-(3-fluorophenyl)carbamate?
[(E)-1-[(3aS,4S,6R,6aS)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethylideneamino] N-(3-fluorophenyl)carbamate has a molecular weight of 522.66 g/mol, XLogP of 6.93, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[(3aS,4S,6R,6aS)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethylideneamino] N-(3-fluorophenyl)carbamate is sourced from PubChem (CID 11526510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).