dimethyl (4Z,12S,13S)-4,15,15-trimethyl-14-oxabicyclo[11.2.1]hexadec-4-ene-8,12-dicarboxylate

C22H36O5 — CID 23728756

IUPACdimethyl (4Z,12S,13S)-4,15,15-trimethyl-14-oxabicyclo[11.2.1]hexadec-4-ene-8,12-dicarboxylate
SMILESCOC(=O)C1CC/C=C(/C)CCC2C[C@H](OC2(C)C)[C@@H](C(=O)OC)CCC1
InChIInChI=1S/C22H36O5/c1-15-8-6-9-16(20(23)25-4)10-7-11-18(21(24)26-5)19-14-17(13-12-15)22(2,3)27-19/h8,16-19H,6-7,9-14H2,1-5H3/b15-8-/t16?,17?,18-,19-/m0/s1
InChIKeyLLKYJPRIUKKHDS-JSMJDBPLSA-N
MW380.53 g/mol
LogP4.44
Rot. Bonds2

About dimethyl (4Z,12S,13S)-4,15,15-trimethyl-14-oxabicyclo[11.2.1]hexadec-4-ene-8,12-dicarboxylate

dimethyl (4Z,12S,13S)-4,15,15-trimethyl-14-oxabicyclo[11.2.1]hexadec-4-ene-8,12-dicarboxylate (PubChem CID 23728756) has the molecular formula C22H36O5 and a molecular weight of 380.53 g/mol. Its IUPAC name is dimethyl (4Z,12S,13S)-4,15,15-trimethyl-14-oxabicyclo[11.2.1]hexadec-4-ene-8,12-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4Z,12S,13S)-4,15,15-trimethyl-14-oxabicyclo[11.2.1]hexadec-4-ene-8,12-dicarboxylate
PubChem CID23728756
Molecular FormulaC22H36O5
Molecular Weight380.53 g/mol
Exact Mass380.26
IUPAC Namedimethyl (4Z,12S,13S)-4,15,15-trimethyl-14-oxabicyclo[11.2.1]hexadec-4-ene-8,12-dicarboxylate
SMILESCOC(=O)C1CC/C=C(/C)CCC2C[C@H](OC2(C)C)[C@@H](C(=O)OC)CCC1
InChIInChI=1S/C22H36O5/c1-15-8-6-9-16(20(23)25-4)10-7-11-18(21(24)26-5)19-14-17(13-12-15)22(2,3)27-19/h8,16-19H,6-7,9-14H2,1-5H3/b15-8-/t16?,17?,18-,19-/m0/s1
InChIKeyLLKYJPRIUKKHDS-JSMJDBPLSA-N
XLogP4.44
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (4Z,12S,13S)-4,15,15-trimethyl-14-oxabicyclo[11.2.1]hexadec-4-ene-8,12-dicarboxylate?
The IUPAC name of dimethyl (4Z,12S,13S)-4,15,15-trimethyl-14-oxabicyclo[11.2.1]hexadec-4-ene-8,12-dicarboxylate (CID 23728756) is dimethyl (4Z,12S,13S)-4,15,15-trimethyl-14-oxabicyclo[11.2.1]hexadec-4-ene-8,12-dicarboxylate.
What is the SMILES notation for dimethyl (4Z,12S,13S)-4,15,15-trimethyl-14-oxabicyclo[11.2.1]hexadec-4-ene-8,12-dicarboxylate?
The canonical SMILES for dimethyl (4Z,12S,13S)-4,15,15-trimethyl-14-oxabicyclo[11.2.1]hexadec-4-ene-8,12-dicarboxylate is COC(=O)C1CC/C=C(/C)CCC2C[C@H](OC2(C)C)[C@@H](C(=O)OC)CCC1.
What is the InChIKey of dimethyl (4Z,12S,13S)-4,15,15-trimethyl-14-oxabicyclo[11.2.1]hexadec-4-ene-8,12-dicarboxylate?
The InChIKey is LLKYJPRIUKKHDS-JSMJDBPLSA-N. The full InChI is InChI=1S/C22H36O5/c1-15-8-6-9-16(20(23)25-4)10-7-11-18(21(24)26-5)19-14-17(13-12-15)22(2,3)27-19/h8,16-19H,6-7,9-14H2,1-5H3/b15-8-/t16?,17?,18-,19-/m0/s1.
What are the key properties of dimethyl (4Z,12S,13S)-4,15,15-trimethyl-14-oxabicyclo[11.2.1]hexadec-4-ene-8,12-dicarboxylate?
dimethyl (4Z,12S,13S)-4,15,15-trimethyl-14-oxabicyclo[11.2.1]hexadec-4-ene-8,12-dicarboxylate has a molecular weight of 380.53 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4Z,12S,13S)-4,15,15-trimethyl-14-oxabicyclo[11.2.1]hexadec-4-ene-8,12-dicarboxylate is sourced from PubChem (CID 23728756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).