[(3aS,4R,6R,6aR)-5-acetyl-6-(13-methoxy-10-oxotridecyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl acetate

C26H45NO7 — CID 10528843

IUPAC[(3aS,4R,6R,6aR)-5-acetyl-6-(13-methoxy-10-oxotridecyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl acetate
SMILESCOCCCC(=O)CCCCCCCCC[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@@H](COC(C)=O)N1C(C)=O
InChIInChI=1S/C26H45NO7/c1-19(28)27-22(24-25(34-26(3,4)33-24)23(27)18-32-20(2)29)16-12-10-8-6-7-9-11-14-21(30)15-13-17-31-5/h22-25H,6-18H2,1-5H3/t22-,23-,24-,25+/m1/s1
InChIKeyGRKIGIGONALGEQ-VPBXCIAMSA-N
MW483.65 g/mol
LogP4.18
Rot. Bonds16

About [(3aS,4R,6R,6aR)-5-acetyl-6-(13-methoxy-10-oxotridecyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl acetate

[(3aS,4R,6R,6aR)-5-acetyl-6-(13-methoxy-10-oxotridecyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl acetate (PubChem CID 10528843) has the molecular formula C26H45NO7 and a molecular weight of 483.65 g/mol. Its IUPAC name is [(3aS,4R,6R,6aR)-5-acetyl-6-(13-methoxy-10-oxotridecyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl acetate.

Molecular Properties

Compound Name[(3aS,4R,6R,6aR)-5-acetyl-6-(13-methoxy-10-oxotridecyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl acetate
PubChem CID10528843
Molecular FormulaC26H45NO7
Molecular Weight483.65 g/mol
Exact Mass483.32
IUPAC Name[(3aS,4R,6R,6aR)-5-acetyl-6-(13-methoxy-10-oxotridecyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl acetate
SMILESCOCCCC(=O)CCCCCCCCC[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@@H](COC(C)=O)N1C(C)=O
InChIInChI=1S/C26H45NO7/c1-19(28)27-22(24-25(34-26(3,4)33-24)23(27)18-32-20(2)29)16-12-10-8-6-7-9-11-14-21(30)15-13-17-31-5/h22-25H,6-18H2,1-5H3/t22-,23-,24-,25+/m1/s1
InChIKeyGRKIGIGONALGEQ-VPBXCIAMSA-N
XLogP4.18
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.65
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3aS,4R,6R,6aR)-5-acetyl-6-(13-methoxy-10-oxotridecyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6R,6aR)-5-acetyl-6-(13-methoxy-10-oxotridecyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl acetate?
The IUPAC name of [(3aS,4R,6R,6aR)-5-acetyl-6-(13-methoxy-10-oxotridecyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl acetate (CID 10528843) is [(3aS,4R,6R,6aR)-5-acetyl-6-(13-methoxy-10-oxotridecyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl acetate.
What is the SMILES notation for [(3aS,4R,6R,6aR)-5-acetyl-6-(13-methoxy-10-oxotridecyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl acetate?
The canonical SMILES for [(3aS,4R,6R,6aR)-5-acetyl-6-(13-methoxy-10-oxotridecyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl acetate is COCCCC(=O)CCCCCCCCC[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@@H](COC(C)=O)N1C(C)=O.
What is the InChIKey of [(3aS,4R,6R,6aR)-5-acetyl-6-(13-methoxy-10-oxotridecyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl acetate?
The InChIKey is GRKIGIGONALGEQ-VPBXCIAMSA-N. The full InChI is InChI=1S/C26H45NO7/c1-19(28)27-22(24-25(34-26(3,4)33-24)23(27)18-32-20(2)29)16-12-10-8-6-7-9-11-14-21(30)15-13-17-31-5/h22-25H,6-18H2,1-5H3/t22-,23-,24-,25+/m1/s1.
What are the key properties of [(3aS,4R,6R,6aR)-5-acetyl-6-(13-methoxy-10-oxotridecyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl acetate?
[(3aS,4R,6R,6aR)-5-acetyl-6-(13-methoxy-10-oxotridecyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl acetate has a molecular weight of 483.65 g/mol, XLogP of 4.18, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6R,6aR)-5-acetyl-6-(13-methoxy-10-oxotridecyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl acetate is sourced from PubChem (CID 10528843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).