[2-[[6-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-1-(6-dodecoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)ethyl] N-phenylcarbamate

C37H59NO12 — CID 45028437

IUPAC[2-[[6-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-1-(6-dodecoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)ethyl] N-phenylcarbamate
SMILESCCCCCCCCCCCCOC1C(C(COC2OC(C(O)CO)C3OC(C)(C)OC23)OC(=O)Nc2ccccc2)OC2OC(C)(C)OC21
InChIInChI=1S/C37H59NO12/c1-6-7-8-9-10-11-12-13-14-18-21-42-29-28(46-34-31(29)48-37(4,5)50-34)26(44-35(41)38-24-19-16-15-17-20-24)23-43-33-32-30(47-36(2,3)49-32)27(45-33)25(40)22-39/h15-17,19-20,25-34,39-40H,6-14,18,21-23H2,1-5H3,(H,38,41)
InChIKeyPEGIQNOKUZXIKK-UHFFFAOYSA-N
MW709.87 g/mol
LogP5.40
Rot. Bonds20

About [2-[[6-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-1-(6-dodecoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)ethyl] N-phenylcarbamate

[2-[[6-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-1-(6-dodecoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)ethyl] N-phenylcarbamate (PubChem CID 45028437) has the molecular formula C37H59NO12 and a molecular weight of 709.87 g/mol. Its IUPAC name is [2-[[6-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-1-(6-dodecoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)ethyl] N-phenylcarbamate.

Molecular Properties

Compound Name[2-[[6-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-1-(6-dodecoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)ethyl] N-phenylcarbamate
PubChem CID45028437
Molecular FormulaC37H59NO12
Molecular Weight709.87 g/mol
Exact Mass709.40
IUPAC Name[2-[[6-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-1-(6-dodecoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)ethyl] N-phenylcarbamate
SMILESCCCCCCCCCCCCOC1C(C(COC2OC(C(O)CO)C3OC(C)(C)OC23)OC(=O)Nc2ccccc2)OC2OC(C)(C)OC21
InChIInChI=1S/C37H59NO12/c1-6-7-8-9-10-11-12-13-14-18-21-42-29-28(46-34-31(29)48-37(4,5)50-34)26(44-35(41)38-24-19-16-15-17-20-24)23-43-33-32-30(47-36(2,3)49-32)27(45-33)25(40)22-39/h15-17,19-20,25-34,39-40H,6-14,18,21-23H2,1-5H3,(H,38,41)
InChIKeyPEGIQNOKUZXIKK-UHFFFAOYSA-N
XLogP5.40
TPSA152.63 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500709.87
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [2-[[6-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-1-(6-dodecoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)ethyl] N-phenylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[6-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-1-(6-dodecoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)ethyl] N-phenylcarbamate?
The IUPAC name of [2-[[6-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-1-(6-dodecoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)ethyl] N-phenylcarbamate (CID 45028437) is [2-[[6-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-1-(6-dodecoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)ethyl] N-phenylcarbamate.
What is the SMILES notation for [2-[[6-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-1-(6-dodecoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)ethyl] N-phenylcarbamate?
The canonical SMILES for [2-[[6-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-1-(6-dodecoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)ethyl] N-phenylcarbamate is CCCCCCCCCCCCOC1C(C(COC2OC(C(O)CO)C3OC(C)(C)OC23)OC(=O)Nc2ccccc2)OC2OC(C)(C)OC21.
What is the InChIKey of [2-[[6-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-1-(6-dodecoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)ethyl] N-phenylcarbamate?
The InChIKey is PEGIQNOKUZXIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H59NO12/c1-6-7-8-9-10-11-12-13-14-18-21-42-29-28(46-34-31(29)48-37(4,5)50-34)26(44-35(41)38-24-19-16-15-17-20-24)23-43-33-32-30(47-36(2,3)49-32)27(45-33)25(40)22-39/h15-17,19-20,25-34,39-40H,6-14,18,21-23H2,1-5H3,(H,38,41).
What are the key properties of [2-[[6-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-1-(6-dodecoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)ethyl] N-phenylcarbamate?
[2-[[6-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-1-(6-dodecoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)ethyl] N-phenylcarbamate has a molecular weight of 709.87 g/mol, XLogP of 5.40, 20 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[6-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-1-(6-dodecoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)ethyl] N-phenylcarbamate is sourced from PubChem (CID 45028437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).