6-hydroxy-2,6,8,9-tetramethyl-2-(4,8,12-trimethyltridecyl)-1-oxaspiro[4.5]dec-8-ene-7,10-dione

C29H50O4 — CID 163043564

IUPAC6-hydroxy-2,6,8,9-tetramethyl-2-(4,8,12-trimethyltridecyl)-1-oxaspiro[4.5]dec-8-ene-7,10-dione
SMILESCC1=C(C)C(=O)C2(CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2)C(C)(O)C1=O
InChIInChI=1S/C29H50O4/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-27(7)18-19-29(33-27)26(31)24(6)23(5)25(30)28(29,8)32/h20-22,32H,9-19H2,1-8H3
InChIKeyXSELOQGXDYVVCH-UHFFFAOYSA-N
MW462.72 g/mol
LogP6.97
Rot. Bonds12

About 6-hydroxy-2,6,8,9-tetramethyl-2-(4,8,12-trimethyltridecyl)-1-oxaspiro[4.5]dec-8-ene-7,10-dione

6-hydroxy-2,6,8,9-tetramethyl-2-(4,8,12-trimethyltridecyl)-1-oxaspiro[4.5]dec-8-ene-7,10-dione (PubChem CID 163043564) has the molecular formula C29H50O4 and a molecular weight of 462.72 g/mol. Its IUPAC name is 6-hydroxy-2,6,8,9-tetramethyl-2-(4,8,12-trimethyltridecyl)-1-oxaspiro[4.5]dec-8-ene-7,10-dione.

Molecular Properties

Compound Name6-hydroxy-2,6,8,9-tetramethyl-2-(4,8,12-trimethyltridecyl)-1-oxaspiro[4.5]dec-8-ene-7,10-dione
PubChem CID163043564
Molecular FormulaC29H50O4
Molecular Weight462.72 g/mol
Exact Mass462.37
IUPAC Name6-hydroxy-2,6,8,9-tetramethyl-2-(4,8,12-trimethyltridecyl)-1-oxaspiro[4.5]dec-8-ene-7,10-dione
SMILESCC1=C(C)C(=O)C2(CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2)C(C)(O)C1=O
InChIInChI=1S/C29H50O4/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-27(7)18-19-29(33-27)26(31)24(6)23(5)25(30)28(29,8)32/h20-22,32H,9-19H2,1-8H3
InChIKeyXSELOQGXDYVVCH-UHFFFAOYSA-N
XLogP6.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.72
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,9-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1-oxaspiro[4.5]dec-8-ene-6,7,10-trione
CID 53473638
4a-hydroperoxy-1a,3,4,6-tetramethyl-6-(4,8,12-trimethyltridecyl)-7,8-dihydrooxireno[2,3-e]chromen-2-one
CID 3081753
5-(4,8-dimethylnonyl)-5-methyloxolan-2-one
CID 567139
(2R)-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene-5,6-dione
CID 101431997
(2R)-2-methyl-2-(4,8,12-trimethyltridecyl)oxirane
CID 11022381
2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-4,7-dihydro-3H-chromen-6-one
CID 70539095
methane;2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
CID 158950682
(2S)-2,5,7,8-tetramethyl-2-[(4R,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol;hydrochloride
CID 141451505
2,5,8-trimethyl-7-(nitrosomethyl)-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
CID 91360040
sulfuric acid;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
CID 175105897
calcium;hydride;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol
CID 173034485
(2R)-2,7,8-trimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol
CID 53393643

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2,6,8,9-tetramethyl-2-(4,8,12-trimethyltridecyl)-1-oxaspiro[4.5]dec-8-ene-7,10-dione?
The IUPAC name of 6-hydroxy-2,6,8,9-tetramethyl-2-(4,8,12-trimethyltridecyl)-1-oxaspiro[4.5]dec-8-ene-7,10-dione (CID 163043564) is 6-hydroxy-2,6,8,9-tetramethyl-2-(4,8,12-trimethyltridecyl)-1-oxaspiro[4.5]dec-8-ene-7,10-dione.
What is the SMILES notation for 6-hydroxy-2,6,8,9-tetramethyl-2-(4,8,12-trimethyltridecyl)-1-oxaspiro[4.5]dec-8-ene-7,10-dione?
The canonical SMILES for 6-hydroxy-2,6,8,9-tetramethyl-2-(4,8,12-trimethyltridecyl)-1-oxaspiro[4.5]dec-8-ene-7,10-dione is CC1=C(C)C(=O)C2(CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2)C(C)(O)C1=O.
What is the InChIKey of 6-hydroxy-2,6,8,9-tetramethyl-2-(4,8,12-trimethyltridecyl)-1-oxaspiro[4.5]dec-8-ene-7,10-dione?
The InChIKey is XSELOQGXDYVVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50O4/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-27(7)18-19-29(33-27)26(31)24(6)23(5)25(30)28(29,8)32/h20-22,32H,9-19H2,1-8H3.
What are the key properties of 6-hydroxy-2,6,8,9-tetramethyl-2-(4,8,12-trimethyltridecyl)-1-oxaspiro[4.5]dec-8-ene-7,10-dione?
6-hydroxy-2,6,8,9-tetramethyl-2-(4,8,12-trimethyltridecyl)-1-oxaspiro[4.5]dec-8-ene-7,10-dione has a molecular weight of 462.72 g/mol, XLogP of 6.97, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2,6,8,9-tetramethyl-2-(4,8,12-trimethyltridecyl)-1-oxaspiro[4.5]dec-8-ene-7,10-dione is sourced from PubChem (CID 163043564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).