8a-methoxy-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-one

C30H52O3 — CID 14058462

IUPAC8a-methoxy-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-one
SMILESCOC12OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CCC1=C(C)C(=O)C(C)=C2C
InChIInChI=1S/C30H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-29(8)20-18-27-25(6)28(31)24(5)26(7)30(27,32-9)33-29/h21-23H,10-20H2,1-9H3
InChIKeyFZNSXHRTGGQIQH-UHFFFAOYSA-N
MW460.74 g/mol
LogP8.57
Rot. Bonds13

About 8a-methoxy-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-one

8a-methoxy-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-one (PubChem CID 14058462) has the molecular formula C30H52O3 and a molecular weight of 460.74 g/mol. Its IUPAC name is 8a-methoxy-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-one.

Molecular Properties

Compound Name8a-methoxy-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-one
PubChem CID14058462
Molecular FormulaC30H52O3
Molecular Weight460.74 g/mol
Exact Mass460.39
IUPAC Name8a-methoxy-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-one
SMILESCOC12OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CCC1=C(C)C(=O)C(C)=C2C
InChIInChI=1S/C30H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-29(8)20-18-27-25(6)28(31)24(5)26(7)30(27,32-9)33-29/h21-23H,10-20H2,1-9H3
InChIKeyFZNSXHRTGGQIQH-UHFFFAOYSA-N
XLogP8.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.74
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 8a-methoxy-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-one with MolForge

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Related Compounds

8alpha-Hydroxy-gama-tocopherone
CID 131769847
8-Hydroperoxytocopherone
CID 128765
8a-Hydroperoxy-2,2,5,7,8-penta-methyl-chroman-6-one
CID 13831409
(2R)-8a-hydroxy-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-one
CID 12444435
(1R,9S)-2,3,5,9-tetramethyl-11,12-dioxatricyclo[7.2.1.01,6]dodeca-2,5-dien-4-one
CID 56610776
(2R)-8a-methoxy-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-one
CID 58771203
(1R)-2,3,5,9-tetramethyl-11,12-dioxatricyclo[7.2.1.01,6]dodeca-2,5-dien-4-one
CID 70520022
DL-9-hydroxy-alpha-Tocopherone
CID 12444434
(2R,8aS)-8a-hydroperoxy-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-one
CID 13831412
(2R,8aR)-8a-hydroperoxy-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-one
CID 13831413
2,2,5,7,8-Pentamethyl-8a-methylperoxy-3,4-dihydrochromen-6-one
CID 101650211
(2R)-8a-hydroperoxy-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-one
CID 101682128

Frequently Asked Questions

What is the IUPAC name of 8a-methoxy-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-one?
The IUPAC name of 8a-methoxy-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-one (CID 14058462) is 8a-methoxy-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-one.
What is the SMILES notation for 8a-methoxy-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-one?
The canonical SMILES for 8a-methoxy-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-one is COC12OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CCC1=C(C)C(=O)C(C)=C2C.
What is the InChIKey of 8a-methoxy-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-one?
The InChIKey is FZNSXHRTGGQIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-29(8)20-18-27-25(6)28(31)24(5)26(7)30(27,32-9)33-29/h21-23H,10-20H2,1-9H3.
What are the key properties of 8a-methoxy-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-one?
8a-methoxy-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-one has a molecular weight of 460.74 g/mol, XLogP of 8.57, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8a-methoxy-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-one is sourced from PubChem (CID 14058462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).