[(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-(morpholin-4-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)carbamate

C27H41ClN2O7 — CID 10392536

IUPAC[(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-(morpholin-4-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)carbamate
SMILESCCCCCCCOC[C@@]12O[C@@H](CN3CCOCC3)[C@@H](OC(=O)Nc3ccc(Cl)cc3)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C27H41ClN2O7/c1-4-5-6-7-8-15-33-19-27-24(36-26(2,3)37-27)23(22(35-27)18-30-13-16-32-17-14-30)34-25(31)29-21-11-9-20(28)10-12-21/h9-12,22-24H,4-8,13-19H2,1-3H3,(H,29,31)/t22-,23+,24-,27-/m0/s1
InChIKeyCJGGTCSNPXYIFH-LAOBSVPGSA-N
MW541.09 g/mol
LogP4.82
Rot. Bonds12

About [(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-(morpholin-4-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)carbamate

[(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-(morpholin-4-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)carbamate (PubChem CID 10392536) has the molecular formula C27H41ClN2O7 and a molecular weight of 541.09 g/mol. Its IUPAC name is [(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-(morpholin-4-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)carbamate.

Molecular Properties

Compound Name[(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-(morpholin-4-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)carbamate
PubChem CID10392536
Molecular FormulaC27H41ClN2O7
Molecular Weight541.09 g/mol
Exact Mass540.26
IUPAC Name[(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-(morpholin-4-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)carbamate
SMILESCCCCCCCOC[C@@]12O[C@@H](CN3CCOCC3)[C@@H](OC(=O)Nc3ccc(Cl)cc3)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C27H41ClN2O7/c1-4-5-6-7-8-15-33-19-27-24(36-26(2,3)37-27)23(22(35-27)18-30-13-16-32-17-14-30)34-25(31)29-21-11-9-20(28)10-12-21/h9-12,22-24H,4-8,13-19H2,1-3H3,(H,29,31)/t22-,23+,24-,27-/m0/s1
InChIKeyCJGGTCSNPXYIFH-LAOBSVPGSA-N
XLogP4.82
TPSA87.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.09
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-(morpholin-4-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-(morpholin-4-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)carbamate?
The IUPAC name of [(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-(morpholin-4-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)carbamate (CID 10392536) is [(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-(morpholin-4-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)carbamate.
What is the SMILES notation for [(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-(morpholin-4-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)carbamate?
The canonical SMILES for [(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-(morpholin-4-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)carbamate is CCCCCCCOC[C@@]12O[C@@H](CN3CCOCC3)[C@@H](OC(=O)Nc3ccc(Cl)cc3)[C@@H]1OC(C)(C)O2.
What is the InChIKey of [(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-(morpholin-4-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)carbamate?
The InChIKey is CJGGTCSNPXYIFH-LAOBSVPGSA-N. The full InChI is InChI=1S/C27H41ClN2O7/c1-4-5-6-7-8-15-33-19-27-24(36-26(2,3)37-27)23(22(35-27)18-30-13-16-32-17-14-30)34-25(31)29-21-11-9-20(28)10-12-21/h9-12,22-24H,4-8,13-19H2,1-3H3,(H,29,31)/t22-,23+,24-,27-/m0/s1.
What are the key properties of [(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-(morpholin-4-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)carbamate?
[(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-(morpholin-4-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)carbamate has a molecular weight of 541.09 g/mol, XLogP of 4.82, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-(morpholin-4-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)carbamate is sourced from PubChem (CID 10392536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).