didecyl (1R,6S)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate

C28H50O5 — CID 121494068

IUPACdidecyl (1R,6S)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
SMILESCCCCCCCCCCOC(=O)C1C[C@@H]2O[C@@H]2CC1C(=O)OCCCCCCCCCC
InChIInChI=1S/C28H50O5/c1-3-5-7-9-11-13-15-17-19-31-27(29)23-21-25-26(33-25)22-24(23)28(30)32-20-18-16-14-12-10-8-6-4-2/h23-26H,3-22H2,1-2H3/t23?,24?,25-,26+
InChIKeyDVLBHXHZAWSIBU-TXFWVUOCSA-N
MW466.70 g/mol
LogP7.15
Rot. Bonds20

About didecyl (1R,6S)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate

didecyl (1R,6S)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate (PubChem CID 121494068) has the molecular formula C28H50O5 and a molecular weight of 466.70 g/mol. Its IUPAC name is didecyl (1R,6S)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate.

Molecular Properties

Compound Namedidecyl (1R,6S)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
PubChem CID121494068
Molecular FormulaC28H50O5
Molecular Weight466.70 g/mol
Exact Mass466.37
IUPAC Namedidecyl (1R,6S)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
SMILESCCCCCCCCCCOC(=O)C1C[C@@H]2O[C@@H]2CC1C(=O)OCCCCCCCCCC
InChIInChI=1S/C28H50O5/c1-3-5-7-9-11-13-15-17-19-31-27(29)23-21-25-26(33-25)22-24(23)28(30)32-20-18-16-14-12-10-8-6-4-2/h23-26H,3-22H2,1-2H3/t23?,24?,25-,26+
InChIKeyDVLBHXHZAWSIBU-TXFWVUOCSA-N
XLogP7.15
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.70
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-Methyl-7-oxabicyclo(4.1.0)hept-3-yl)methyl 4-methyl-7-oxabicyclo(4.1.0)heptane-3-carboxylate
CID 61094
7-Oxabicyclo[4.1.0]heptane-3-carboxylic acid, 2-ethylhexyl ester
CID 112475
Bis(2-ethylhexyl)-4,5-epoxycyclohexane-1,2-dicarboxylate
CID 202332
7-Oxabicyclo[4.1.0]heptane-3-carboxylic acid, methyl ester
CID 12770164
Bis(2-methyl-2-propenyl) 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 230026
Bis(8-methylnonyl) 7-oxabicyclo(4.1.0)heptane-3,4-dicarboxylate
CID 198054
Bis(oxiran-2-ylmethyl) 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 13209908
7-Oxabicyclo(4.1.0)heptane-3,5-dicarboxylic acid, didecyl ester
CID 3056567
Didecyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 107173
Dimethyl 2-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 304407
(1aS,2aR,5aS,6aR)-2,2a,5,5a,6,6a-hexahydro-1aH-oxireno[2,3-f][2]benzofuran-3-one
CID 76315040
(1aR,2aS,5aR,6aS)-2,2a,5,5a,6,6a-hexahydro-1aH-oxireno[2,3-f][2]benzofuran-3-one
CID 76318694

Frequently Asked Questions

What is the IUPAC name of didecyl (1R,6S)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate?
The IUPAC name of didecyl (1R,6S)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate (CID 121494068) is didecyl (1R,6S)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate.
What is the SMILES notation for didecyl (1R,6S)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate?
The canonical SMILES for didecyl (1R,6S)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate is CCCCCCCCCCOC(=O)C1C[C@@H]2O[C@@H]2CC1C(=O)OCCCCCCCCCC.
What is the InChIKey of didecyl (1R,6S)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate?
The InChIKey is DVLBHXHZAWSIBU-TXFWVUOCSA-N. The full InChI is InChI=1S/C28H50O5/c1-3-5-7-9-11-13-15-17-19-31-27(29)23-21-25-26(33-25)22-24(23)28(30)32-20-18-16-14-12-10-8-6-4-2/h23-26H,3-22H2,1-2H3/t23?,24?,25-,26+.
What are the key properties of didecyl (1R,6S)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate?
didecyl (1R,6S)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate has a molecular weight of 466.70 g/mol, XLogP of 7.15, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for didecyl (1R,6S)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate is sourced from PubChem (CID 121494068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).