dimethyl (1R,5S,6R,9S,11R,12R)-6-butyl-9-ethyl-2,14-dioxatetracyclo[7.4.2.01,8.05,13]pentadec-7-ene-11,12-dicarboxylate

C23H34O6 — CID 23232550

IUPACdimethyl (1R,5S,6R,9S,11R,12R)-6-butyl-9-ethyl-2,14-dioxatetracyclo[7.4.2.01,8.05,13]pentadec-7-ene-11,12-dicarboxylate
SMILESCCCC[C@H]1C=C2[C@@]3(CC)CO[C@@]24OCC[C@@H]1C4C(C(=O)OC)[C@H](C(=O)OC)C3
InChIInChI=1S/C23H34O6/c1-5-7-8-14-11-17-22(6-2)12-16(20(24)26-3)18(21(25)27-4)19-15(14)9-10-28-23(17,19)29-13-22/h11,14-16,18-19H,5-10,12-13H2,1-4H3/t14-,15-,16+,18?,19?,22+,23-/m0/s1
InChIKeyDLRRPRUMTPAJRB-UWWNOLQUSA-N
MW406.52 g/mol
LogP3.49
Rot. Bonds6

About dimethyl (1R,5S,6R,9S,11R,12R)-6-butyl-9-ethyl-2,14-dioxatetracyclo[7.4.2.01,8.05,13]pentadec-7-ene-11,12-dicarboxylate

dimethyl (1R,5S,6R,9S,11R,12R)-6-butyl-9-ethyl-2,14-dioxatetracyclo[7.4.2.01,8.05,13]pentadec-7-ene-11,12-dicarboxylate (PubChem CID 23232550) has the molecular formula C23H34O6 and a molecular weight of 406.52 g/mol. Its IUPAC name is dimethyl (1R,5S,6R,9S,11R,12R)-6-butyl-9-ethyl-2,14-dioxatetracyclo[7.4.2.01,8.05,13]pentadec-7-ene-11,12-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,5S,6R,9S,11R,12R)-6-butyl-9-ethyl-2,14-dioxatetracyclo[7.4.2.01,8.05,13]pentadec-7-ene-11,12-dicarboxylate
PubChem CID23232550
Molecular FormulaC23H34O6
Molecular Weight406.52 g/mol
Exact Mass406.24
IUPAC Namedimethyl (1R,5S,6R,9S,11R,12R)-6-butyl-9-ethyl-2,14-dioxatetracyclo[7.4.2.01,8.05,13]pentadec-7-ene-11,12-dicarboxylate
SMILESCCCC[C@H]1C=C2[C@@]3(CC)CO[C@@]24OCC[C@@H]1C4C(C(=O)OC)[C@H](C(=O)OC)C3
InChIInChI=1S/C23H34O6/c1-5-7-8-14-11-17-22(6-2)12-16(20(24)26-3)18(21(25)27-4)19-15(14)9-10-28-23(17,19)29-13-22/h11,14-16,18-19H,5-10,12-13H2,1-4H3/t14-,15-,16+,18?,19?,22+,23-/m0/s1
InChIKeyDLRRPRUMTPAJRB-UWWNOLQUSA-N
XLogP3.49
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl (1R,5S,6R,9S,11R,12R)-6-butyl-9-ethyl-2,14-dioxatetracyclo[7.4.2.01,8.05,13]pentadec-7-ene-11,12-dicarboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,5S,6R,9S,11R,12R)-6-butyl-9-ethyl-2,14-dioxatetracyclo[7.4.2.01,8.05,13]pentadec-7-ene-11,12-dicarboxylate?
The IUPAC name of dimethyl (1R,5S,6R,9S,11R,12R)-6-butyl-9-ethyl-2,14-dioxatetracyclo[7.4.2.01,8.05,13]pentadec-7-ene-11,12-dicarboxylate (CID 23232550) is dimethyl (1R,5S,6R,9S,11R,12R)-6-butyl-9-ethyl-2,14-dioxatetracyclo[7.4.2.01,8.05,13]pentadec-7-ene-11,12-dicarboxylate.
What is the SMILES notation for dimethyl (1R,5S,6R,9S,11R,12R)-6-butyl-9-ethyl-2,14-dioxatetracyclo[7.4.2.01,8.05,13]pentadec-7-ene-11,12-dicarboxylate?
The canonical SMILES for dimethyl (1R,5S,6R,9S,11R,12R)-6-butyl-9-ethyl-2,14-dioxatetracyclo[7.4.2.01,8.05,13]pentadec-7-ene-11,12-dicarboxylate is CCCC[C@H]1C=C2[C@@]3(CC)CO[C@@]24OCC[C@@H]1C4C(C(=O)OC)[C@H](C(=O)OC)C3.
What is the InChIKey of dimethyl (1R,5S,6R,9S,11R,12R)-6-butyl-9-ethyl-2,14-dioxatetracyclo[7.4.2.01,8.05,13]pentadec-7-ene-11,12-dicarboxylate?
The InChIKey is DLRRPRUMTPAJRB-UWWNOLQUSA-N. The full InChI is InChI=1S/C23H34O6/c1-5-7-8-14-11-17-22(6-2)12-16(20(24)26-3)18(21(25)27-4)19-15(14)9-10-28-23(17,19)29-13-22/h11,14-16,18-19H,5-10,12-13H2,1-4H3/t14-,15-,16+,18?,19?,22+,23-/m0/s1.
What are the key properties of dimethyl (1R,5S,6R,9S,11R,12R)-6-butyl-9-ethyl-2,14-dioxatetracyclo[7.4.2.01,8.05,13]pentadec-7-ene-11,12-dicarboxylate?
dimethyl (1R,5S,6R,9S,11R,12R)-6-butyl-9-ethyl-2,14-dioxatetracyclo[7.4.2.01,8.05,13]pentadec-7-ene-11,12-dicarboxylate has a molecular weight of 406.52 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,5S,6R,9S,11R,12R)-6-butyl-9-ethyl-2,14-dioxatetracyclo[7.4.2.01,8.05,13]pentadec-7-ene-11,12-dicarboxylate is sourced from PubChem (CID 23232550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).