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

C29H54O8 — CID 176917611

IUPACdiethyl (3aS,4R,8S,8aR)-2,6-dioctyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]dioxepine-4,8-dicarboxylate;methane
SMILESC.CCCCCCCCC1O[C@@H]2[C@H](O1)[C@H](C(=O)OCC)OC(CCCCCCCC)O[C@@H]2C(=O)OCC
InChIInChI=1S/C28H50O8.CH4/c1-5-9-11-13-15-17-19-21-33-23-24(34-21)26(28(30)32-8-4)36-22(20-18-16-14-12-10-6-2)35-25(23)27(29)31-7-3;/h21-26H,5-20H2,1-4H3;1H4/t21?,22?,23-,24+,25+,26-;
InChIKeyWNZTZQCHRKGVHR-CPZZVHJOSA-N
MW530.74 g/mol
LogP6.47
Rot. Bonds18

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

diethyl (3aS,4R,8S,8aR)-2,6-dioctyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]dioxepine-4,8-dicarboxylate;methane (PubChem CID 176917611) has the molecular formula C29H54O8 and a molecular weight of 530.74 g/mol. Its IUPAC name is diethyl (3aS,4R,8S,8aR)-2,6-dioctyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]dioxepine-4,8-dicarboxylate;methane.

Molecular Properties

Compound Namediethyl (3aS,4R,8S,8aR)-2,6-dioctyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]dioxepine-4,8-dicarboxylate;methane
PubChem CID176917611
Molecular FormulaC29H54O8
Molecular Weight530.74 g/mol
Exact Mass530.38
IUPAC Namediethyl (3aS,4R,8S,8aR)-2,6-dioctyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]dioxepine-4,8-dicarboxylate;methane
SMILESC.CCCCCCCCC1O[C@@H]2[C@H](O1)[C@H](C(=O)OCC)OC(CCCCCCCC)O[C@@H]2C(=O)OCC
InChIInChI=1S/C28H50O8.CH4/c1-5-9-11-13-15-17-19-21-33-23-24(34-21)26(28(30)32-8-4)36-22(20-18-16-14-12-10-6-2)35-25(23)27(29)31-7-3;/h21-26H,5-20H2,1-4H3;1H4/t21?,22?,23-,24+,25+,26-;
InChIKeyWNZTZQCHRKGVHR-CPZZVHJOSA-N
XLogP6.47
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.74
LogP ≤ 56.47
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-dioctyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]dioxepine-4,8-dicarboxylate;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of diethyl (3aS,4R,8S,8aR)-2,6-dioctyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]dioxepine-4,8-dicarboxylate;methane?
The IUPAC name of diethyl (3aS,4R,8S,8aR)-2,6-dioctyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]dioxepine-4,8-dicarboxylate;methane (CID 176917611) is diethyl (3aS,4R,8S,8aR)-2,6-dioctyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]dioxepine-4,8-dicarboxylate;methane.
What is the SMILES notation for diethyl (3aS,4R,8S,8aR)-2,6-dioctyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]dioxepine-4,8-dicarboxylate;methane?
The canonical SMILES for diethyl (3aS,4R,8S,8aR)-2,6-dioctyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]dioxepine-4,8-dicarboxylate;methane is C.CCCCCCCCC1O[C@@H]2[C@H](O1)[C@H](C(=O)OCC)OC(CCCCCCCC)O[C@@H]2C(=O)OCC.
What is the InChIKey of diethyl (3aS,4R,8S,8aR)-2,6-dioctyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]dioxepine-4,8-dicarboxylate;methane?
The InChIKey is WNZTZQCHRKGVHR-CPZZVHJOSA-N. The full InChI is InChI=1S/C28H50O8.CH4/c1-5-9-11-13-15-17-19-21-33-23-24(34-21)26(28(30)32-8-4)36-22(20-18-16-14-12-10-6-2)35-25(23)27(29)31-7-3;/h21-26H,5-20H2,1-4H3;1H4/t21?,22?,23-,24+,25+,26-;.
What are the key properties of diethyl (3aS,4R,8S,8aR)-2,6-dioctyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]dioxepine-4,8-dicarboxylate;methane?
diethyl (3aS,4R,8S,8aR)-2,6-dioctyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]dioxepine-4,8-dicarboxylate;methane has a molecular weight of 530.74 g/mol, XLogP of 6.47, 18 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-dioctyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]dioxepine-4,8-dicarboxylate;methane is sourced from PubChem (CID 176917611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).