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

C24H40O4 — CID 86718446

IUPAC(2S,3S)-3-[[2,6-dimethoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-yl]methyl]-2-(4-methoxy-4-methylpentyl)-2-methyloxirane
SMILESCOC1=CCC=C(OC)C1(CC=C(C)C)C[C@@H]1O[C@@]1(C)CCCC(C)(C)OC
InChIInChI=1S/C24H40O4/c1-18(2)13-16-24(19(25-6)11-9-12-20(24)26-7)17-21-23(5,28-21)15-10-14-22(3,4)27-8/h11-13,21H,9-10,14-17H2,1-8H3/t21-,23-/m0/s1
InChIKeyXKOROOMPDKMFIL-GMAHTHKFSA-N
MW392.58 g/mol
LogP5.94
Rot. Bonds11

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

(2S,3S)-3-[[2,6-dimethoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-yl]methyl]-2-(4-methoxy-4-methylpentyl)-2-methyloxirane (PubChem CID 86718446) has the molecular formula C24H40O4 and a molecular weight of 392.58 g/mol. Its IUPAC name is (2S,3S)-3-[[2,6-dimethoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-yl]methyl]-2-(4-methoxy-4-methylpentyl)-2-methyloxirane.

Molecular Properties

Compound Name(2S,3S)-3-[[2,6-dimethoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-yl]methyl]-2-(4-methoxy-4-methylpentyl)-2-methyloxirane
PubChem CID86718446
Molecular FormulaC24H40O4
Molecular Weight392.58 g/mol
Exact Mass392.29
IUPAC Name(2S,3S)-3-[[2,6-dimethoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-yl]methyl]-2-(4-methoxy-4-methylpentyl)-2-methyloxirane
SMILESCOC1=CCC=C(OC)C1(CC=C(C)C)C[C@@H]1O[C@@]1(C)CCCC(C)(C)OC
InChIInChI=1S/C24H40O4/c1-18(2)13-16-24(19(25-6)11-9-12-20(24)26-7)17-21-23(5,28-21)15-10-14-22(3,4)27-8/h11-13,21H,9-10,14-17H2,1-8H3/t21-,23-/m0/s1
InChIKeyXKOROOMPDKMFIL-GMAHTHKFSA-N
XLogP5.94
TPSA40.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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,3S)-3-[[2,6-dimethoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-yl]methyl]-2-(4-methoxy-4-methylpentyl)-2-methyloxirane?
The IUPAC name of (2S,3S)-3-[[2,6-dimethoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-yl]methyl]-2-(4-methoxy-4-methylpentyl)-2-methyloxirane (CID 86718446) is (2S,3S)-3-[[2,6-dimethoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-yl]methyl]-2-(4-methoxy-4-methylpentyl)-2-methyloxirane.
What is the SMILES notation for (2S,3S)-3-[[2,6-dimethoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-yl]methyl]-2-(4-methoxy-4-methylpentyl)-2-methyloxirane?
The canonical SMILES for (2S,3S)-3-[[2,6-dimethoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-yl]methyl]-2-(4-methoxy-4-methylpentyl)-2-methyloxirane is COC1=CCC=C(OC)C1(CC=C(C)C)C[C@@H]1O[C@@]1(C)CCCC(C)(C)OC.
What is the InChIKey of (2S,3S)-3-[[2,6-dimethoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-yl]methyl]-2-(4-methoxy-4-methylpentyl)-2-methyloxirane?
The InChIKey is XKOROOMPDKMFIL-GMAHTHKFSA-N. The full InChI is InChI=1S/C24H40O4/c1-18(2)13-16-24(19(25-6)11-9-12-20(24)26-7)17-21-23(5,28-21)15-10-14-22(3,4)27-8/h11-13,21H,9-10,14-17H2,1-8H3/t21-,23-/m0/s1.
What are the key properties of (2S,3S)-3-[[2,6-dimethoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-yl]methyl]-2-(4-methoxy-4-methylpentyl)-2-methyloxirane?
(2S,3S)-3-[[2,6-dimethoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-yl]methyl]-2-(4-methoxy-4-methylpentyl)-2-methyloxirane has a molecular weight of 392.58 g/mol, XLogP of 5.94, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[2,6-dimethoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-yl]methyl]-2-(4-methoxy-4-methylpentyl)-2-methyloxirane is sourced from PubChem (CID 86718446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).