[2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate

C21H30O4 — CID 101470366

IUPAC[2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
SMILESCC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(CCC1OC1(C)C)O2
InChIInChI=1S/C21H30O4/c1-12-13(2)19-16(14(3)18(12)23-15(4)22)8-10-21(7,25-19)11-9-17-20(5,6)24-17/h17H,8-11H2,1-7H3
InChIKeyJXZMQVAVKRWIIF-UHFFFAOYSA-N
MW346.47 g/mol
LogP4.58
Rot. Bonds4

About [2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate

[2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate (PubChem CID 101470366) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is [2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate.

Molecular Properties

Compound Name[2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
PubChem CID101470366
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name[2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
SMILESCC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(CCC1OC1(C)C)O2
InChIInChI=1S/C21H30O4/c1-12-13(2)19-16(14(3)18(12)23-15(4)22)8-10-21(7,25-19)11-9-17-20(5,6)24-17/h17H,8-11H2,1-7H3
InChIKeyJXZMQVAVKRWIIF-UHFFFAOYSA-N
XLogP4.58
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate with MolForge

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Related Compounds

[(2S)-2,5,7,8-tetramethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] acetate
CID 7059472
[2,5,7,8-tetramethyl-2-(2-oxoethyl)-3,4-dihydrochromen-6-yl] acetate
CID 21432281
[2-[(3S)-3-ethyl-3,5,6-trimethylheptyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
CID 118087548
[2-(benzenesulfinylmethyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
CID 134872787
[2-[2-(2,6-dimethylanilino)-2-sulfanylideneethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
CID 139645257
methyl 4-[(2R)-6-methoxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]butanoate
CID 134972783
[(2R)-5-cyano-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] acetate
CID 58771202
[(2R)-2-amino-5,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate
CID 134186048
[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] butanoate
CID 91392163
[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 3-(3-hydroxyoxiran-2-yl)propanoate
CID 145081796
[2-(hydroxymethyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate;(4-hydroxy-2,3,6-trimethylphenyl) acetate;2-methylprop-2-en-1-ol
CID 158463704
[2-[(N-butylanilino)methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
CID 19024037

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?
The IUPAC name of [2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate (CID 101470366) is [2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate.
What is the SMILES notation for [2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?
The canonical SMILES for [2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate is CC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(CCC1OC1(C)C)O2.
What is the InChIKey of [2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?
The InChIKey is JXZMQVAVKRWIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O4/c1-12-13(2)19-16(14(3)18(12)23-15(4)22)8-10-21(7,25-19)11-9-17-20(5,6)24-17/h17H,8-11H2,1-7H3.
What are the key properties of [2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?
[2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate has a molecular weight of 346.47 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate is sourced from PubChem (CID 101470366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).