methyl (1S,2R,9R,12S)-4,12-dimethyl-14-methylidene-13-oxotetracyclo[10.2.1.01,9.03,8]pentadeca-3,5,7-triene-2-carboxylate

C20H22O3 — CID 162646975

IUPACmethyl (1S,2R,9R,12S)-4,12-dimethyl-14-methylidene-13-oxotetracyclo[10.2.1.01,9.03,8]pentadeca-3,5,7-triene-2-carboxylate
SMILESC=C1C(=O)[C@@]2(C)CC[C@@H]3c4cccc(C)c4[C@H](C(=O)OC)[C@@]13C2
InChIInChI=1S/C20H22O3/c1-11-6-5-7-13-14-8-9-19(3)10-20(14,12(2)17(19)21)16(15(11)13)18(22)23-4/h5-7,14,16H,2,8-10H2,1,3-4H3/t14-,16-,19+,20+/m1/s1
InChIKeyLDYZSTREIJFJLC-NLCWTHGUSA-N
MW310.39 g/mol
LogP3.66
Rot. Bonds1

About methyl (1S,2R,9R,12S)-4,12-dimethyl-14-methylidene-13-oxotetracyclo[10.2.1.01,9.03,8]pentadeca-3,5,7-triene-2-carboxylate

methyl (1S,2R,9R,12S)-4,12-dimethyl-14-methylidene-13-oxotetracyclo[10.2.1.01,9.03,8]pentadeca-3,5,7-triene-2-carboxylate (PubChem CID 162646975) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is methyl (1S,2R,9R,12S)-4,12-dimethyl-14-methylidene-13-oxotetracyclo[10.2.1.01,9.03,8]pentadeca-3,5,7-triene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,9R,12S)-4,12-dimethyl-14-methylidene-13-oxotetracyclo[10.2.1.01,9.03,8]pentadeca-3,5,7-triene-2-carboxylate
PubChem CID162646975
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Namemethyl (1S,2R,9R,12S)-4,12-dimethyl-14-methylidene-13-oxotetracyclo[10.2.1.01,9.03,8]pentadeca-3,5,7-triene-2-carboxylate
SMILESC=C1C(=O)[C@@]2(C)CC[C@@H]3c4cccc(C)c4[C@H](C(=O)OC)[C@@]13C2
InChIInChI=1S/C20H22O3/c1-11-6-5-7-13-14-8-9-19(3)10-20(14,12(2)17(19)21)16(15(11)13)18(22)23-4/h5-7,14,16H,2,8-10H2,1,3-4H3/t14-,16-,19+,20+/m1/s1
InChIKeyLDYZSTREIJFJLC-NLCWTHGUSA-N
XLogP3.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (1S,2R,9R,12S)-4,12-dimethyl-14-methylidene-13-oxotetracyclo[10.2.1.01,9.03,8]pentadeca-3,5,7-triene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,9R,12S)-4,12-dimethyl-14-methylidene-13-oxotetracyclo[10.2.1.01,9.03,8]pentadeca-3,5,7-triene-2-carboxylate?
The IUPAC name of methyl (1S,2R,9R,12S)-4,12-dimethyl-14-methylidene-13-oxotetracyclo[10.2.1.01,9.03,8]pentadeca-3,5,7-triene-2-carboxylate (CID 162646975) is methyl (1S,2R,9R,12S)-4,12-dimethyl-14-methylidene-13-oxotetracyclo[10.2.1.01,9.03,8]pentadeca-3,5,7-triene-2-carboxylate.
What is the SMILES notation for methyl (1S,2R,9R,12S)-4,12-dimethyl-14-methylidene-13-oxotetracyclo[10.2.1.01,9.03,8]pentadeca-3,5,7-triene-2-carboxylate?
The canonical SMILES for methyl (1S,2R,9R,12S)-4,12-dimethyl-14-methylidene-13-oxotetracyclo[10.2.1.01,9.03,8]pentadeca-3,5,7-triene-2-carboxylate is C=C1C(=O)[C@@]2(C)CC[C@@H]3c4cccc(C)c4[C@H](C(=O)OC)[C@@]13C2.
What is the InChIKey of methyl (1S,2R,9R,12S)-4,12-dimethyl-14-methylidene-13-oxotetracyclo[10.2.1.01,9.03,8]pentadeca-3,5,7-triene-2-carboxylate?
The InChIKey is LDYZSTREIJFJLC-NLCWTHGUSA-N. The full InChI is InChI=1S/C20H22O3/c1-11-6-5-7-13-14-8-9-19(3)10-20(14,12(2)17(19)21)16(15(11)13)18(22)23-4/h5-7,14,16H,2,8-10H2,1,3-4H3/t14-,16-,19+,20+/m1/s1.
What are the key properties of methyl (1S,2R,9R,12S)-4,12-dimethyl-14-methylidene-13-oxotetracyclo[10.2.1.01,9.03,8]pentadeca-3,5,7-triene-2-carboxylate?
methyl (1S,2R,9R,12S)-4,12-dimethyl-14-methylidene-13-oxotetracyclo[10.2.1.01,9.03,8]pentadeca-3,5,7-triene-2-carboxylate has a molecular weight of 310.39 g/mol, XLogP of 3.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,9R,12S)-4,12-dimethyl-14-methylidene-13-oxotetracyclo[10.2.1.01,9.03,8]pentadeca-3,5,7-triene-2-carboxylate is sourced from PubChem (CID 162646975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).