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

C24H40O3 — CID 90139125

IUPAC(2S)-3-[[2,6-dimethoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-yl]methyl]-2-(4,4-dimethylpentyl)-2-methyloxirane
SMILESCOC1=CCC=C(OC)C1(CC=C(C)C)CC1O[C@@]1(C)CCCC(C)(C)C
InChIInChI=1S/C24H40O3/c1-18(2)13-16-24(19(25-7)11-9-12-20(24)26-8)17-21-23(6,27-21)15-10-14-22(3,4)5/h11-13,21H,9-10,14-17H2,1-8H3/t21?,23-/m0/s1
InChIKeyAQCFFYRLJDMYCG-YANBTOMASA-N
MW376.58 g/mol
LogP6.56
Rot. Bonds9

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

(2S)-3-[[2,6-dimethoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-yl]methyl]-2-(4,4-dimethylpentyl)-2-methyloxirane (PubChem CID 90139125) has the molecular formula C24H40O3 and a molecular weight of 376.58 g/mol. Its IUPAC name is (2S)-3-[[2,6-dimethoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-yl]methyl]-2-(4,4-dimethylpentyl)-2-methyloxirane.

Molecular Properties

Compound Name(2S)-3-[[2,6-dimethoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-yl]methyl]-2-(4,4-dimethylpentyl)-2-methyloxirane
PubChem CID90139125
Molecular FormulaC24H40O3
Molecular Weight376.58 g/mol
Exact Mass376.30
IUPAC Name(2S)-3-[[2,6-dimethoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-yl]methyl]-2-(4,4-dimethylpentyl)-2-methyloxirane
SMILESCOC1=CCC=C(OC)C1(CC=C(C)C)CC1O[C@@]1(C)CCCC(C)(C)C
InChIInChI=1S/C24H40O3/c1-18(2)13-16-24(19(25-7)11-9-12-20(24)26-8)17-21-23(6,27-21)15-10-14-22(3,4)5/h11-13,21H,9-10,14-17H2,1-8H3/t21?,23-/m0/s1
InChIKeyAQCFFYRLJDMYCG-YANBTOMASA-N
XLogP6.56
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.58
LogP ≤ 56.56
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'}

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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-(4,4-dimethylpentyl)-2-methyloxirane?
The IUPAC name of (2S)-3-[[2,6-dimethoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-yl]methyl]-2-(4,4-dimethylpentyl)-2-methyloxirane (CID 90139125) is (2S)-3-[[2,6-dimethoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-yl]methyl]-2-(4,4-dimethylpentyl)-2-methyloxirane.
What is the SMILES notation for (2S)-3-[[2,6-dimethoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-yl]methyl]-2-(4,4-dimethylpentyl)-2-methyloxirane?
The canonical SMILES for (2S)-3-[[2,6-dimethoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-yl]methyl]-2-(4,4-dimethylpentyl)-2-methyloxirane is COC1=CCC=C(OC)C1(CC=C(C)C)CC1O[C@@]1(C)CCCC(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-(4,4-dimethylpentyl)-2-methyloxirane?
The InChIKey is AQCFFYRLJDMYCG-YANBTOMASA-N. The full InChI is InChI=1S/C24H40O3/c1-18(2)13-16-24(19(25-7)11-9-12-20(24)26-8)17-21-23(6,27-21)15-10-14-22(3,4)5/h11-13,21H,9-10,14-17H2,1-8H3/t21?,23-/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-(4,4-dimethylpentyl)-2-methyloxirane?
(2S)-3-[[2,6-dimethoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-yl]methyl]-2-(4,4-dimethylpentyl)-2-methyloxirane has a molecular weight of 376.58 g/mol, XLogP of 6.56, 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-(4,4-dimethylpentyl)-2-methyloxirane is sourced from PubChem (CID 90139125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).