diethyl (3aS,4R,8S,8aR)-2,6-diheptyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]dioxepine-4,8-dicarboxylate

C26H46O8 — CID 176917595

IUPACdiethyl (3aS,4R,8S,8aR)-2,6-diheptyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]dioxepine-4,8-dicarboxylate
SMILESCCCCCCCC1O[C@@H]2[C@H](O1)[C@H](C(=O)OCC)OC(CCCCCCC)O[C@@H]2C(=O)OCC
InChIInChI=1S/C26H46O8/c1-5-9-11-13-15-17-19-31-21-22(32-19)24(26(28)30-8-4)34-20(18-16-14-12-10-6-2)33-23(21)25(27)29-7-3/h19-24H,5-18H2,1-4H3/t19?,20?,21-,22+,23+,24-
InChIKeyAALOGXOOUNUMPV-WCFXHMFSSA-N
MW486.65 g/mol
LogP5.05
Rot. Bonds16

About diethyl (3aS,4R,8S,8aR)-2,6-diheptyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]dioxepine-4,8-dicarboxylate

diethyl (3aS,4R,8S,8aR)-2,6-diheptyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]dioxepine-4,8-dicarboxylate (PubChem CID 176917595) has the molecular formula C26H46O8 and a molecular weight of 486.65 g/mol. Its IUPAC name is diethyl (3aS,4R,8S,8aR)-2,6-diheptyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]dioxepine-4,8-dicarboxylate.

Molecular Properties

Compound Namediethyl (3aS,4R,8S,8aR)-2,6-diheptyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]dioxepine-4,8-dicarboxylate
PubChem CID176917595
Molecular FormulaC26H46O8
Molecular Weight486.65 g/mol
Exact Mass486.32
IUPAC Namediethyl (3aS,4R,8S,8aR)-2,6-diheptyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]dioxepine-4,8-dicarboxylate
SMILESCCCCCCCC1O[C@@H]2[C@H](O1)[C@H](C(=O)OCC)OC(CCCCCCC)O[C@@H]2C(=O)OCC
InChIInChI=1S/C26H46O8/c1-5-9-11-13-15-17-19-31-21-22(32-19)24(26(28)30-8-4)34-20(18-16-14-12-10-6-2)33-23(21)25(27)29-7-3/h19-24H,5-18H2,1-4H3/t19?,20?,21-,22+,23+,24-
InChIKeyAALOGXOOUNUMPV-WCFXHMFSSA-N
XLogP5.05
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.65
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze diethyl (3aS,4R,8S,8aR)-2,6-diheptyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]dioxepine-4,8-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of diethyl (3aS,4R,8S,8aR)-2,6-diheptyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]dioxepine-4,8-dicarboxylate?
The IUPAC name of diethyl (3aS,4R,8S,8aR)-2,6-diheptyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]dioxepine-4,8-dicarboxylate (CID 176917595) is diethyl (3aS,4R,8S,8aR)-2,6-diheptyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]dioxepine-4,8-dicarboxylate.
What is the SMILES notation for diethyl (3aS,4R,8S,8aR)-2,6-diheptyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]dioxepine-4,8-dicarboxylate?
The canonical SMILES for diethyl (3aS,4R,8S,8aR)-2,6-diheptyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]dioxepine-4,8-dicarboxylate is CCCCCCCC1O[C@@H]2[C@H](O1)[C@H](C(=O)OCC)OC(CCCCCCC)O[C@@H]2C(=O)OCC.
What is the InChIKey of diethyl (3aS,4R,8S,8aR)-2,6-diheptyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]dioxepine-4,8-dicarboxylate?
The InChIKey is AALOGXOOUNUMPV-WCFXHMFSSA-N. The full InChI is InChI=1S/C26H46O8/c1-5-9-11-13-15-17-19-31-21-22(32-19)24(26(28)30-8-4)34-20(18-16-14-12-10-6-2)33-23(21)25(27)29-7-3/h19-24H,5-18H2,1-4H3/t19?,20?,21-,22+,23+,24-.
What are the key properties of diethyl (3aS,4R,8S,8aR)-2,6-diheptyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]dioxepine-4,8-dicarboxylate?
diethyl (3aS,4R,8S,8aR)-2,6-diheptyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]dioxepine-4,8-dicarboxylate has a molecular weight of 486.65 g/mol, XLogP of 5.05, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3aS,4R,8S,8aR)-2,6-diheptyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]dioxepine-4,8-dicarboxylate is sourced from PubChem (CID 176917595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).