methyl (1R,4S,5R,9R,13R)-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate

C21H28O3 — CID 25158174

IUPACmethyl (1R,4S,5R,9R,13R)-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate
SMILESC=C1C(=O)[C@@]23CC[C@@H]4[C@](C)(C(=O)OC)CCC[C@@]4(C)C2=CC[C@@H]1C3
InChIInChI=1S/C21H28O3/c1-13-14-6-7-16-19(2)9-5-10-20(3,18(23)24-4)15(19)8-11-21(16,12-14)17(13)22/h7,14-15H,1,5-6,8-12H2,2-4H3/t14-,15+,19-,20-,21-/m1/s1
InChIKeySLYZUHXZXFOIQP-VORIWDROSA-N
MW328.45 g/mol
LogP4.23
Rot. Bonds1

About methyl (1R,4S,5R,9R,13R)-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate

methyl (1R,4S,5R,9R,13R)-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate (PubChem CID 25158174) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is methyl (1R,4S,5R,9R,13R)-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4S,5R,9R,13R)-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate
PubChem CID25158174
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Namemethyl (1R,4S,5R,9R,13R)-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate
SMILESC=C1C(=O)[C@@]23CC[C@@H]4[C@](C)(C(=O)OC)CCC[C@@]4(C)C2=CC[C@@H]1C3
InChIInChI=1S/C21H28O3/c1-13-14-6-7-16-19(2)9-5-10-20(3,18(23)24-4)15(19)8-11-21(16,12-14)17(13)22/h7,14-15H,1,5-6,8-12H2,2-4H3/t14-,15+,19-,20-,21-/m1/s1
InChIKeySLYZUHXZXFOIQP-VORIWDROSA-N
XLogP4.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (1R,4S,5R,9R,13R)-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4S,5R,9R,13R)-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate?
The IUPAC name of methyl (1R,4S,5R,9R,13R)-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate (CID 25158174) is methyl (1R,4S,5R,9R,13R)-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate.
What is the SMILES notation for methyl (1R,4S,5R,9R,13R)-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate?
The canonical SMILES for methyl (1R,4S,5R,9R,13R)-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate is C=C1C(=O)[C@@]23CC[C@@H]4[C@](C)(C(=O)OC)CCC[C@@]4(C)C2=CC[C@@H]1C3.
What is the InChIKey of methyl (1R,4S,5R,9R,13R)-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate?
The InChIKey is SLYZUHXZXFOIQP-VORIWDROSA-N. The full InChI is InChI=1S/C21H28O3/c1-13-14-6-7-16-19(2)9-5-10-20(3,18(23)24-4)15(19)8-11-21(16,12-14)17(13)22/h7,14-15H,1,5-6,8-12H2,2-4H3/t14-,15+,19-,20-,21-/m1/s1.
What are the key properties of methyl (1R,4S,5R,9R,13R)-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate?
methyl (1R,4S,5R,9R,13R)-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate has a molecular weight of 328.45 g/mol, XLogP of 4.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4S,5R,9R,13R)-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate is sourced from PubChem (CID 25158174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).