dimethyl (1R,8S)-tetracyclo[6.6.2.02,7.09,14]hexadec-2(7)-ene-15,16-dicarboxylate

C20H28O4 — CID 24870511

IUPACdimethyl (1R,8S)-tetracyclo[6.6.2.02,7.09,14]hexadec-2(7)-ene-15,16-dicarboxylate
SMILESCOC(=O)C1C(C(=O)OC)[C@H]2C3=C(CCCC3)[C@@H]1C1CCCCC12
InChIInChI=1S/C20H28O4/c1-23-19(21)17-15-11-7-3-5-9-13(11)16(18(17)20(22)24-2)14-10-6-4-8-12(14)15/h11,13,15-18H,3-10H2,1-2H3/t11?,13?,15-,16+,17?,18?
InChIKeyJPTITXCYLYGTBW-MAYXDVDGSA-N
MW332.44 g/mol
LogP3.50
Rot. Bonds2

About dimethyl (1R,8S)-tetracyclo[6.6.2.02,7.09,14]hexadec-2(7)-ene-15,16-dicarboxylate

dimethyl (1R,8S)-tetracyclo[6.6.2.02,7.09,14]hexadec-2(7)-ene-15,16-dicarboxylate (PubChem CID 24870511) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is dimethyl (1R,8S)-tetracyclo[6.6.2.02,7.09,14]hexadec-2(7)-ene-15,16-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,8S)-tetracyclo[6.6.2.02,7.09,14]hexadec-2(7)-ene-15,16-dicarboxylate
PubChem CID24870511
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Namedimethyl (1R,8S)-tetracyclo[6.6.2.02,7.09,14]hexadec-2(7)-ene-15,16-dicarboxylate
SMILESCOC(=O)C1C(C(=O)OC)[C@H]2C3=C(CCCC3)[C@@H]1C1CCCCC12
InChIInChI=1S/C20H28O4/c1-23-19(21)17-15-11-7-3-5-9-13(11)16(18(17)20(22)24-2)14-10-6-4-8-12(14)15/h11,13,15-18H,3-10H2,1-2H3/t11?,13?,15-,16+,17?,18?
InChIKeyJPTITXCYLYGTBW-MAYXDVDGSA-N
XLogP3.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (1R,8S)-tetracyclo[6.6.2.02,7.09,14]hexadec-2(7)-ene-15,16-dicarboxylate?
The IUPAC name of dimethyl (1R,8S)-tetracyclo[6.6.2.02,7.09,14]hexadec-2(7)-ene-15,16-dicarboxylate (CID 24870511) is dimethyl (1R,8S)-tetracyclo[6.6.2.02,7.09,14]hexadec-2(7)-ene-15,16-dicarboxylate.
What is the SMILES notation for dimethyl (1R,8S)-tetracyclo[6.6.2.02,7.09,14]hexadec-2(7)-ene-15,16-dicarboxylate?
The canonical SMILES for dimethyl (1R,8S)-tetracyclo[6.6.2.02,7.09,14]hexadec-2(7)-ene-15,16-dicarboxylate is COC(=O)C1C(C(=O)OC)[C@H]2C3=C(CCCC3)[C@@H]1C1CCCCC12.
What is the InChIKey of dimethyl (1R,8S)-tetracyclo[6.6.2.02,7.09,14]hexadec-2(7)-ene-15,16-dicarboxylate?
The InChIKey is JPTITXCYLYGTBW-MAYXDVDGSA-N. The full InChI is InChI=1S/C20H28O4/c1-23-19(21)17-15-11-7-3-5-9-13(11)16(18(17)20(22)24-2)14-10-6-4-8-12(14)15/h11,13,15-18H,3-10H2,1-2H3/t11?,13?,15-,16+,17?,18?.
What are the key properties of dimethyl (1R,8S)-tetracyclo[6.6.2.02,7.09,14]hexadec-2(7)-ene-15,16-dicarboxylate?
dimethyl (1R,8S)-tetracyclo[6.6.2.02,7.09,14]hexadec-2(7)-ene-15,16-dicarboxylate has a molecular weight of 332.44 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,8S)-tetracyclo[6.6.2.02,7.09,14]hexadec-2(7)-ene-15,16-dicarboxylate is sourced from PubChem (CID 24870511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).