methyl (1S,5R,9R,12R)-5,9-dimethyl-15-oxo-13-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-13-ene-5-carboxylate

C23H34O3 — CID 6712222

IUPACmethyl (1S,5R,9R,12R)-5,9-dimethyl-15-oxo-13-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-13-ene-5-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@@]2(C)C1CC[C@@]13C=C(C(C)C)[C@@H](CC1=O)CC23
InChIInChI=1S/C23H34O3/c1-14(2)16-13-23-10-7-17-21(3,18(23)11-15(16)12-19(23)24)8-6-9-22(17,4)20(25)26-5/h13-15,17-18H,6-12H2,1-5H3/t15-,17?,18?,21+,22-,23+/m1/s1
InChIKeyUHJVGDFZCWFEKB-QWLCNCAFSA-N
MW358.52 g/mol
LogP4.94
Rot. Bonds2

About methyl (1S,5R,9R,12R)-5,9-dimethyl-15-oxo-13-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-13-ene-5-carboxylate

methyl (1S,5R,9R,12R)-5,9-dimethyl-15-oxo-13-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-13-ene-5-carboxylate (PubChem CID 6712222) has the molecular formula C23H34O3 and a molecular weight of 358.52 g/mol. Its IUPAC name is methyl (1S,5R,9R,12R)-5,9-dimethyl-15-oxo-13-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-13-ene-5-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5R,9R,12R)-5,9-dimethyl-15-oxo-13-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-13-ene-5-carboxylate
PubChem CID6712222
Molecular FormulaC23H34O3
Molecular Weight358.52 g/mol
Exact Mass358.25
IUPAC Namemethyl (1S,5R,9R,12R)-5,9-dimethyl-15-oxo-13-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-13-ene-5-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@@]2(C)C1CC[C@@]13C=C(C(C)C)[C@@H](CC1=O)CC23
InChIInChI=1S/C23H34O3/c1-14(2)16-13-23-10-7-17-21(3,18(23)11-15(16)12-19(23)24)8-6-9-22(17,4)20(25)26-5/h13-15,17-18H,6-12H2,1-5H3/t15-,17?,18?,21+,22-,23+/m1/s1
InChIKeyUHJVGDFZCWFEKB-QWLCNCAFSA-N
XLogP4.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.52
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (1S,5R,9R,12R)-5,9-dimethyl-15-oxo-13-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-13-ene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,5R,9R,12R)-5,9-dimethyl-15-oxo-13-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-13-ene-5-carboxylate?
The IUPAC name of methyl (1S,5R,9R,12R)-5,9-dimethyl-15-oxo-13-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-13-ene-5-carboxylate (CID 6712222) is methyl (1S,5R,9R,12R)-5,9-dimethyl-15-oxo-13-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-13-ene-5-carboxylate.
What is the SMILES notation for methyl (1S,5R,9R,12R)-5,9-dimethyl-15-oxo-13-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-13-ene-5-carboxylate?
The canonical SMILES for methyl (1S,5R,9R,12R)-5,9-dimethyl-15-oxo-13-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-13-ene-5-carboxylate is COC(=O)[C@]1(C)CCC[C@@]2(C)C1CC[C@@]13C=C(C(C)C)[C@@H](CC1=O)CC23.
What is the InChIKey of methyl (1S,5R,9R,12R)-5,9-dimethyl-15-oxo-13-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-13-ene-5-carboxylate?
The InChIKey is UHJVGDFZCWFEKB-QWLCNCAFSA-N. The full InChI is InChI=1S/C23H34O3/c1-14(2)16-13-23-10-7-17-21(3,18(23)11-15(16)12-19(23)24)8-6-9-22(17,4)20(25)26-5/h13-15,17-18H,6-12H2,1-5H3/t15-,17?,18?,21+,22-,23+/m1/s1.
What are the key properties of methyl (1S,5R,9R,12R)-5,9-dimethyl-15-oxo-13-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-13-ene-5-carboxylate?
methyl (1S,5R,9R,12R)-5,9-dimethyl-15-oxo-13-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-13-ene-5-carboxylate has a molecular weight of 358.52 g/mol, XLogP of 4.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5R,9R,12R)-5,9-dimethyl-15-oxo-13-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-13-ene-5-carboxylate is sourced from PubChem (CID 6712222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).