(2S)-3-[[2,6-dimethoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-yl]methyl]-2-methyl-2-(4-methylpent-3-enyl)oxirane

C23H36O3 — CID 90139143

IUPAC(2S)-3-[[2,6-dimethoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-yl]methyl]-2-methyl-2-(4-methylpent-3-enyl)oxirane
SMILESCOC1=CCC=C(OC)C1(CC=C(C)C)CC1O[C@@]1(C)CCC=C(C)C
InChIInChI=1S/C23H36O3/c1-17(2)10-9-14-22(5)21(26-22)16-23(15-13-18(3)4)19(24-6)11-8-12-20(23)25-7/h10-13,21H,8-9,14-16H2,1-7H3/t21?,22-/m0/s1
InChIKeyUCXWFSNHMKKYJH-KEKNWZKVSA-N
MW360.54 g/mol
LogP6.09
Rot. Bonds9

About (2S)-3-[[2,6-dimethoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-yl]methyl]-2-methyl-2-(4-methylpent-3-enyl)oxirane

(2S)-3-[[2,6-dimethoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-yl]methyl]-2-methyl-2-(4-methylpent-3-enyl)oxirane (PubChem CID 90139143) has the molecular formula C23H36O3 and a molecular weight of 360.54 g/mol. Its IUPAC name is (2S)-3-[[2,6-dimethoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-yl]methyl]-2-methyl-2-(4-methylpent-3-enyl)oxirane.

Molecular Properties

Compound Name(2S)-3-[[2,6-dimethoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-yl]methyl]-2-methyl-2-(4-methylpent-3-enyl)oxirane
PubChem CID90139143
Molecular FormulaC23H36O3
Molecular Weight360.54 g/mol
Exact Mass360.27
IUPAC Name(2S)-3-[[2,6-dimethoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-yl]methyl]-2-methyl-2-(4-methylpent-3-enyl)oxirane
SMILESCOC1=CCC=C(OC)C1(CC=C(C)C)CC1O[C@@]1(C)CCC=C(C)C
InChIInChI=1S/C23H36O3/c1-17(2)10-9-14-22(5)21(26-22)16-23(15-13-18(3)4)19(24-6)11-8-12-20(23)25-7/h10-13,21H,8-9,14-16H2,1-7H3/t21?,22-/m0/s1
InChIKeyUCXWFSNHMKKYJH-KEKNWZKVSA-N
XLogP6.09
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.54
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-3-[[2,6-dimethoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-yl]methyl]-2-methyl-2-(4-methylpent-3-enyl)oxirane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[2,6-dimethoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-yl]methyl]-2-methyl-2-(4-methylpent-3-enyl)oxirane?
The IUPAC name of (2S)-3-[[2,6-dimethoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-yl]methyl]-2-methyl-2-(4-methylpent-3-enyl)oxirane (CID 90139143) is (2S)-3-[[2,6-dimethoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-yl]methyl]-2-methyl-2-(4-methylpent-3-enyl)oxirane.
What is the SMILES notation for (2S)-3-[[2,6-dimethoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-yl]methyl]-2-methyl-2-(4-methylpent-3-enyl)oxirane?
The canonical SMILES for (2S)-3-[[2,6-dimethoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-yl]methyl]-2-methyl-2-(4-methylpent-3-enyl)oxirane is COC1=CCC=C(OC)C1(CC=C(C)C)CC1O[C@@]1(C)CCC=C(C)C.
What is the InChIKey of (2S)-3-[[2,6-dimethoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-yl]methyl]-2-methyl-2-(4-methylpent-3-enyl)oxirane?
The InChIKey is UCXWFSNHMKKYJH-KEKNWZKVSA-N. The full InChI is InChI=1S/C23H36O3/c1-17(2)10-9-14-22(5)21(26-22)16-23(15-13-18(3)4)19(24-6)11-8-12-20(23)25-7/h10-13,21H,8-9,14-16H2,1-7H3/t21?,22-/m0/s1.
What are the key properties of (2S)-3-[[2,6-dimethoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-yl]methyl]-2-methyl-2-(4-methylpent-3-enyl)oxirane?
(2S)-3-[[2,6-dimethoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-yl]methyl]-2-methyl-2-(4-methylpent-3-enyl)oxirane has a molecular weight of 360.54 g/mol, XLogP of 6.09, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[2,6-dimethoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-yl]methyl]-2-methyl-2-(4-methylpent-3-enyl)oxirane is sourced from PubChem (CID 90139143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).