methyl 1-dodecanoyloxy-7-formyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

C23H34O6 — CID 54077080

IUPACmethyl 1-dodecanoyloxy-7-formyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILESCCCCCCCCCCCC(=O)OC1OC=C(C(=O)OC)C2CC=C(C=O)C12
InChIInChI=1S/C23H34O6/c1-3-4-5-6-7-8-9-10-11-12-20(25)29-23-21-17(15-24)13-14-18(21)19(16-28-23)22(26)27-2/h13,15-16,18,21,23H,3-12,14H2,1-2H3
InChIKeyMKLOQVXTMLIAJJ-UHFFFAOYSA-N
MW406.52 g/mol
LogP4.63
Rot. Bonds13

About methyl 1-dodecanoyloxy-7-formyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

methyl 1-dodecanoyloxy-7-formyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 54077080) has the molecular formula C23H34O6 and a molecular weight of 406.52 g/mol. Its IUPAC name is methyl 1-dodecanoyloxy-7-formyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-dodecanoyloxy-7-formyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID54077080
Molecular FormulaC23H34O6
Molecular Weight406.52 g/mol
Exact Mass406.24
IUPAC Namemethyl 1-dodecanoyloxy-7-formyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILESCCCCCCCCCCCC(=O)OC1OC=C(C(=O)OC)C2CC=C(C=O)C12
InChIInChI=1S/C23H34O6/c1-3-4-5-6-7-8-9-10-11-12-20(25)29-23-21-17(15-24)13-14-18(21)19(16-28-23)22(26)27-2/h13,15-16,18,21,23H,3-12,14H2,1-2H3
InChIKeyMKLOQVXTMLIAJJ-UHFFFAOYSA-N
XLogP4.63
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-dodecanoyloxy-7-formyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The IUPAC name of methyl 1-dodecanoyloxy-7-formyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (CID 54077080) is methyl 1-dodecanoyloxy-7-formyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.
What is the SMILES notation for methyl 1-dodecanoyloxy-7-formyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The canonical SMILES for methyl 1-dodecanoyloxy-7-formyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is CCCCCCCCCCCC(=O)OC1OC=C(C(=O)OC)C2CC=C(C=O)C12.
What is the InChIKey of methyl 1-dodecanoyloxy-7-formyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The InChIKey is MKLOQVXTMLIAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O6/c1-3-4-5-6-7-8-9-10-11-12-20(25)29-23-21-17(15-24)13-14-18(21)19(16-28-23)22(26)27-2/h13,15-16,18,21,23H,3-12,14H2,1-2H3.
What are the key properties of methyl 1-dodecanoyloxy-7-formyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
methyl 1-dodecanoyloxy-7-formyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 406.52 g/mol, XLogP of 4.63, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-dodecanoyloxy-7-formyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 54077080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).