methyl (1R,4S)-2-(2,6-dimethoxy-4-pentylphenyl)-7,7-dimethylbicyclo[2.2.1]hept-2-ene-1-carboxylate

C24H34O4 — CID 67207079

IUPACmethyl (1R,4S)-2-(2,6-dimethoxy-4-pentylphenyl)-7,7-dimethylbicyclo[2.2.1]hept-2-ene-1-carboxylate
SMILESCCCCCc1cc(OC)c(C2=C[C@@H]3CC[C@@]2(C(=O)OC)C3(C)C)c(OC)c1
InChIInChI=1S/C24H34O4/c1-7-8-9-10-16-13-19(26-4)21(20(14-16)27-5)18-15-17-11-12-24(18,22(25)28-6)23(17,2)3/h13-15,17H,7-12H2,1-6H3/t17-,24+/m0/s1
InChIKeyMJZRSZXSPYDKRP-BXKMTCNYSA-N
MW386.53 g/mol
LogP5.43
Rot. Bonds8

About methyl (1R,4S)-2-(2,6-dimethoxy-4-pentylphenyl)-7,7-dimethylbicyclo[2.2.1]hept-2-ene-1-carboxylate

methyl (1R,4S)-2-(2,6-dimethoxy-4-pentylphenyl)-7,7-dimethylbicyclo[2.2.1]hept-2-ene-1-carboxylate (PubChem CID 67207079) has the molecular formula C24H34O4 and a molecular weight of 386.53 g/mol. Its IUPAC name is methyl (1R,4S)-2-(2,6-dimethoxy-4-pentylphenyl)-7,7-dimethylbicyclo[2.2.1]hept-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4S)-2-(2,6-dimethoxy-4-pentylphenyl)-7,7-dimethylbicyclo[2.2.1]hept-2-ene-1-carboxylate
PubChem CID67207079
Molecular FormulaC24H34O4
Molecular Weight386.53 g/mol
Exact Mass386.25
IUPAC Namemethyl (1R,4S)-2-(2,6-dimethoxy-4-pentylphenyl)-7,7-dimethylbicyclo[2.2.1]hept-2-ene-1-carboxylate
SMILESCCCCCc1cc(OC)c(C2=C[C@@H]3CC[C@@]2(C(=O)OC)C3(C)C)c(OC)c1
InChIInChI=1S/C24H34O4/c1-7-8-9-10-16-13-19(26-4)21(20(14-16)27-5)18-15-17-11-12-24(18,22(25)28-6)23(17,2)3/h13-15,17H,7-12H2,1-6H3/t17-,24+/m0/s1
InChIKeyMJZRSZXSPYDKRP-BXKMTCNYSA-N
XLogP5.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.53
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4S)-2-(2,6-dimethoxy-4-pentylphenyl)-7,7-dimethylbicyclo[2.2.1]hept-2-ene-1-carboxylate?
The IUPAC name of methyl (1R,4S)-2-(2,6-dimethoxy-4-pentylphenyl)-7,7-dimethylbicyclo[2.2.1]hept-2-ene-1-carboxylate (CID 67207079) is methyl (1R,4S)-2-(2,6-dimethoxy-4-pentylphenyl)-7,7-dimethylbicyclo[2.2.1]hept-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,4S)-2-(2,6-dimethoxy-4-pentylphenyl)-7,7-dimethylbicyclo[2.2.1]hept-2-ene-1-carboxylate?
The canonical SMILES for methyl (1R,4S)-2-(2,6-dimethoxy-4-pentylphenyl)-7,7-dimethylbicyclo[2.2.1]hept-2-ene-1-carboxylate is CCCCCc1cc(OC)c(C2=C[C@@H]3CC[C@@]2(C(=O)OC)C3(C)C)c(OC)c1.
What is the InChIKey of methyl (1R,4S)-2-(2,6-dimethoxy-4-pentylphenyl)-7,7-dimethylbicyclo[2.2.1]hept-2-ene-1-carboxylate?
The InChIKey is MJZRSZXSPYDKRP-BXKMTCNYSA-N. The full InChI is InChI=1S/C24H34O4/c1-7-8-9-10-16-13-19(26-4)21(20(14-16)27-5)18-15-17-11-12-24(18,22(25)28-6)23(17,2)3/h13-15,17H,7-12H2,1-6H3/t17-,24+/m0/s1.
What are the key properties of methyl (1R,4S)-2-(2,6-dimethoxy-4-pentylphenyl)-7,7-dimethylbicyclo[2.2.1]hept-2-ene-1-carboxylate?
methyl (1R,4S)-2-(2,6-dimethoxy-4-pentylphenyl)-7,7-dimethylbicyclo[2.2.1]hept-2-ene-1-carboxylate has a molecular weight of 386.53 g/mol, XLogP of 5.43, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4S)-2-(2,6-dimethoxy-4-pentylphenyl)-7,7-dimethylbicyclo[2.2.1]hept-2-ene-1-carboxylate is sourced from PubChem (CID 67207079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).