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

C29H45N3O8 — CID 10076578

IUPAC[(3aS,5S,6R,6aS)-5-(azepan-1-ylmethyl)-3a-(heptoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-nitrophenyl)carbamate
SMILESCCCCCCCOC[C@@]12O[C@@H](CN3CCCCCC3)[C@@H](OC(=O)Nc3ccc([N+](=O)[O-])cc3)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C29H45N3O8/c1-4-5-6-9-12-19-36-21-29-26(39-28(2,3)40-29)25(24(38-29)20-31-17-10-7-8-11-18-31)37-27(33)30-22-13-15-23(16-14-22)32(34)35/h13-16,24-26H,4-12,17-21H2,1-3H3,(H,30,33)/t24-,25+,26-,29-/m0/s1
InChIKeyCSGAHPJKQCQQLQ-BVXNIFABSA-N
MW563.69 g/mol
LogP5.62
Rot. Bonds13

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

[(3aS,5S,6R,6aS)-5-(azepan-1-ylmethyl)-3a-(heptoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-nitrophenyl)carbamate (PubChem CID 10076578) has the molecular formula C29H45N3O8 and a molecular weight of 563.69 g/mol. Its IUPAC name is [(3aS,5S,6R,6aS)-5-(azepan-1-ylmethyl)-3a-(heptoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-nitrophenyl)carbamate.

Molecular Properties

Compound Name[(3aS,5S,6R,6aS)-5-(azepan-1-ylmethyl)-3a-(heptoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-nitrophenyl)carbamate
PubChem CID10076578
Molecular FormulaC29H45N3O8
Molecular Weight563.69 g/mol
Exact Mass563.32
IUPAC Name[(3aS,5S,6R,6aS)-5-(azepan-1-ylmethyl)-3a-(heptoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-nitrophenyl)carbamate
SMILESCCCCCCCOC[C@@]12O[C@@H](CN3CCCCCC3)[C@@H](OC(=O)Nc3ccc([N+](=O)[O-])cc3)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C29H45N3O8/c1-4-5-6-9-12-19-36-21-29-26(39-28(2,3)40-29)25(24(38-29)20-31-17-10-7-8-11-18-31)37-27(33)30-22-13-15-23(16-14-22)32(34)35/h13-16,24-26H,4-12,17-21H2,1-3H3,(H,30,33)/t24-,25+,26-,29-/m0/s1
InChIKeyCSGAHPJKQCQQLQ-BVXNIFABSA-N
XLogP5.62
TPSA121.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.69
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(3aS,5S,6R,6aS)-5-(azepan-1-ylmethyl)-3a-(heptoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-nitrophenyl)carbamate?
The IUPAC name of [(3aS,5S,6R,6aS)-5-(azepan-1-ylmethyl)-3a-(heptoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-nitrophenyl)carbamate (CID 10076578) is [(3aS,5S,6R,6aS)-5-(azepan-1-ylmethyl)-3a-(heptoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-nitrophenyl)carbamate.
What is the SMILES notation for [(3aS,5S,6R,6aS)-5-(azepan-1-ylmethyl)-3a-(heptoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-nitrophenyl)carbamate?
The canonical SMILES for [(3aS,5S,6R,6aS)-5-(azepan-1-ylmethyl)-3a-(heptoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-nitrophenyl)carbamate is CCCCCCCOC[C@@]12O[C@@H](CN3CCCCCC3)[C@@H](OC(=O)Nc3ccc([N+](=O)[O-])cc3)[C@@H]1OC(C)(C)O2.
What is the InChIKey of [(3aS,5S,6R,6aS)-5-(azepan-1-ylmethyl)-3a-(heptoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-nitrophenyl)carbamate?
The InChIKey is CSGAHPJKQCQQLQ-BVXNIFABSA-N. The full InChI is InChI=1S/C29H45N3O8/c1-4-5-6-9-12-19-36-21-29-26(39-28(2,3)40-29)25(24(38-29)20-31-17-10-7-8-11-18-31)37-27(33)30-22-13-15-23(16-14-22)32(34)35/h13-16,24-26H,4-12,17-21H2,1-3H3,(H,30,33)/t24-,25+,26-,29-/m0/s1.
What are the key properties of [(3aS,5S,6R,6aS)-5-(azepan-1-ylmethyl)-3a-(heptoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-nitrophenyl)carbamate?
[(3aS,5S,6R,6aS)-5-(azepan-1-ylmethyl)-3a-(heptoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-nitrophenyl)carbamate has a molecular weight of 563.69 g/mol, XLogP of 5.62, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5S,6R,6aS)-5-(azepan-1-ylmethyl)-3a-(heptoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-nitrophenyl)carbamate is sourced from PubChem (CID 10076578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).