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

C21H32O3 — CID 90139147

IUPAC(2S)-3-[(2,6-dimethoxy-1-prop-2-enylcyclohexa-2,5-dien-1-yl)methyl]-2-methyl-2-(4-methylpent-3-enyl)oxirane
SMILESC=CCC1(CC2O[C@@]2(C)CCC=C(C)C)C(OC)=CCC=C1OC
InChIInChI=1S/C21H32O3/c1-7-13-21(17(22-5)11-8-12-18(21)23-6)15-19-20(4,24-19)14-9-10-16(2)3/h7,10-12,19H,1,8-9,13-15H2,2-6H3/t19?,20-/m0/s1
InChIKeyYTLMAYWLFXLIBE-ANYOKISRSA-N
MW332.48 g/mol
LogP5.31
Rot. Bonds9

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

(2S)-3-[(2,6-dimethoxy-1-prop-2-enylcyclohexa-2,5-dien-1-yl)methyl]-2-methyl-2-(4-methylpent-3-enyl)oxirane (PubChem CID 90139147) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is (2S)-3-[(2,6-dimethoxy-1-prop-2-enylcyclohexa-2,5-dien-1-yl)methyl]-2-methyl-2-(4-methylpent-3-enyl)oxirane.

Molecular Properties

Compound Name(2S)-3-[(2,6-dimethoxy-1-prop-2-enylcyclohexa-2,5-dien-1-yl)methyl]-2-methyl-2-(4-methylpent-3-enyl)oxirane
PubChem CID90139147
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name(2S)-3-[(2,6-dimethoxy-1-prop-2-enylcyclohexa-2,5-dien-1-yl)methyl]-2-methyl-2-(4-methylpent-3-enyl)oxirane
SMILESC=CCC1(CC2O[C@@]2(C)CCC=C(C)C)C(OC)=CCC=C1OC
InChIInChI=1S/C21H32O3/c1-7-13-21(17(22-5)11-8-12-18(21)23-6)15-19-20(4,24-19)14-9-10-16(2)3/h7,10-12,19H,1,8-9,13-15H2,2-6H3/t19?,20-/m0/s1
InChIKeyYTLMAYWLFXLIBE-ANYOKISRSA-N
XLogP5.31
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.48
LogP ≤ 55.31
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-prop-2-enylcyclohexa-2,5-dien-1-yl)methyl]-2-methyl-2-(4-methylpent-3-enyl)oxirane?
The IUPAC name of (2S)-3-[(2,6-dimethoxy-1-prop-2-enylcyclohexa-2,5-dien-1-yl)methyl]-2-methyl-2-(4-methylpent-3-enyl)oxirane (CID 90139147) is (2S)-3-[(2,6-dimethoxy-1-prop-2-enylcyclohexa-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-prop-2-enylcyclohexa-2,5-dien-1-yl)methyl]-2-methyl-2-(4-methylpent-3-enyl)oxirane?
The canonical SMILES for (2S)-3-[(2,6-dimethoxy-1-prop-2-enylcyclohexa-2,5-dien-1-yl)methyl]-2-methyl-2-(4-methylpent-3-enyl)oxirane is C=CCC1(CC2O[C@@]2(C)CCC=C(C)C)C(OC)=CCC=C1OC.
What is the InChIKey of (2S)-3-[(2,6-dimethoxy-1-prop-2-enylcyclohexa-2,5-dien-1-yl)methyl]-2-methyl-2-(4-methylpent-3-enyl)oxirane?
The InChIKey is YTLMAYWLFXLIBE-ANYOKISRSA-N. The full InChI is InChI=1S/C21H32O3/c1-7-13-21(17(22-5)11-8-12-18(21)23-6)15-19-20(4,24-19)14-9-10-16(2)3/h7,10-12,19H,1,8-9,13-15H2,2-6H3/t19?,20-/m0/s1.
What are the key properties of (2S)-3-[(2,6-dimethoxy-1-prop-2-enylcyclohexa-2,5-dien-1-yl)methyl]-2-methyl-2-(4-methylpent-3-enyl)oxirane?
(2S)-3-[(2,6-dimethoxy-1-prop-2-enylcyclohexa-2,5-dien-1-yl)methyl]-2-methyl-2-(4-methylpent-3-enyl)oxirane has a molecular weight of 332.48 g/mol, XLogP of 5.31, 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-prop-2-enylcyclohexa-2,5-dien-1-yl)methyl]-2-methyl-2-(4-methylpent-3-enyl)oxirane is sourced from PubChem (CID 90139147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).