methyl (1S,5R,8S,12S)-5,8-dimethyl-3,10,13-trioxotetracyclo[10.2.1.02,11.04,9]pentadec-6-ene-4-carboxylate

C19H22O5 — CID 59895470

IUPACmethyl (1S,5R,8S,12S)-5,8-dimethyl-3,10,13-trioxotetracyclo[10.2.1.02,11.04,9]pentadec-6-ene-4-carboxylate
SMILESCOC(=O)C12C(=O)C3C(C(=O)C1[C@@H](C)C=C[C@H]2C)[C@@H]1C[C@H]3CC1=O
InChIInChI=1S/C19H22O5/c1-8-4-5-9(2)19(18(23)24-3)15(8)16(21)14-11-6-10(7-12(11)20)13(14)17(19)22/h4-5,8-11,13-15H,6-7H2,1-3H3/t8-,9+,10-,11+,13?,14?,15?,19?/m0/s1
InChIKeyQRXOZBTYYRUWDS-RCXZLZKHSA-N
MW330.38 g/mol
LogP1.60
Rot. Bonds1

About methyl (1S,5R,8S,12S)-5,8-dimethyl-3,10,13-trioxotetracyclo[10.2.1.02,11.04,9]pentadec-6-ene-4-carboxylate

methyl (1S,5R,8S,12S)-5,8-dimethyl-3,10,13-trioxotetracyclo[10.2.1.02,11.04,9]pentadec-6-ene-4-carboxylate (PubChem CID 59895470) has the molecular formula C19H22O5 and a molecular weight of 330.38 g/mol. Its IUPAC name is methyl (1S,5R,8S,12S)-5,8-dimethyl-3,10,13-trioxotetracyclo[10.2.1.02,11.04,9]pentadec-6-ene-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5R,8S,12S)-5,8-dimethyl-3,10,13-trioxotetracyclo[10.2.1.02,11.04,9]pentadec-6-ene-4-carboxylate
PubChem CID59895470
Molecular FormulaC19H22O5
Molecular Weight330.38 g/mol
Exact Mass330.15
IUPAC Namemethyl (1S,5R,8S,12S)-5,8-dimethyl-3,10,13-trioxotetracyclo[10.2.1.02,11.04,9]pentadec-6-ene-4-carboxylate
SMILESCOC(=O)C12C(=O)C3C(C(=O)C1[C@@H](C)C=C[C@H]2C)[C@@H]1C[C@H]3CC1=O
InChIInChI=1S/C19H22O5/c1-8-4-5-9(2)19(18(23)24-3)15(8)16(21)14-11-6-10(7-12(11)20)13(14)17(19)22/h4-5,8-11,13-15H,6-7H2,1-3H3/t8-,9+,10-,11+,13?,14?,15?,19?/m0/s1
InChIKeyQRXOZBTYYRUWDS-RCXZLZKHSA-N
XLogP1.60
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1S,5R,8S,12S)-5,8-dimethyl-3,10,13-trioxotetracyclo[10.2.1.02,11.04,9]pentadec-6-ene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,5R,8S,12S)-5,8-dimethyl-3,10,13-trioxotetracyclo[10.2.1.02,11.04,9]pentadec-6-ene-4-carboxylate?
The IUPAC name of methyl (1S,5R,8S,12S)-5,8-dimethyl-3,10,13-trioxotetracyclo[10.2.1.02,11.04,9]pentadec-6-ene-4-carboxylate (CID 59895470) is methyl (1S,5R,8S,12S)-5,8-dimethyl-3,10,13-trioxotetracyclo[10.2.1.02,11.04,9]pentadec-6-ene-4-carboxylate.
What is the SMILES notation for methyl (1S,5R,8S,12S)-5,8-dimethyl-3,10,13-trioxotetracyclo[10.2.1.02,11.04,9]pentadec-6-ene-4-carboxylate?
The canonical SMILES for methyl (1S,5R,8S,12S)-5,8-dimethyl-3,10,13-trioxotetracyclo[10.2.1.02,11.04,9]pentadec-6-ene-4-carboxylate is COC(=O)C12C(=O)C3C(C(=O)C1[C@@H](C)C=C[C@H]2C)[C@@H]1C[C@H]3CC1=O.
What is the InChIKey of methyl (1S,5R,8S,12S)-5,8-dimethyl-3,10,13-trioxotetracyclo[10.2.1.02,11.04,9]pentadec-6-ene-4-carboxylate?
The InChIKey is QRXOZBTYYRUWDS-RCXZLZKHSA-N. The full InChI is InChI=1S/C19H22O5/c1-8-4-5-9(2)19(18(23)24-3)15(8)16(21)14-11-6-10(7-12(11)20)13(14)17(19)22/h4-5,8-11,13-15H,6-7H2,1-3H3/t8-,9+,10-,11+,13?,14?,15?,19?/m0/s1.
What are the key properties of methyl (1S,5R,8S,12S)-5,8-dimethyl-3,10,13-trioxotetracyclo[10.2.1.02,11.04,9]pentadec-6-ene-4-carboxylate?
methyl (1S,5R,8S,12S)-5,8-dimethyl-3,10,13-trioxotetracyclo[10.2.1.02,11.04,9]pentadec-6-ene-4-carboxylate has a molecular weight of 330.38 g/mol, XLogP of 1.60, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5R,8S,12S)-5,8-dimethyl-3,10,13-trioxotetracyclo[10.2.1.02,11.04,9]pentadec-6-ene-4-carboxylate is sourced from PubChem (CID 59895470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).