2,9-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1-oxaspiro[4.5]dec-8-ene-6,7,10-trione

C27H44O4 — CID 53473638

IUPAC2,9-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1-oxaspiro[4.5]dec-8-ene-6,7,10-trione
SMILESCC1=CC(=O)C(=O)C2(CCC(C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2)C1=O
InChIInChI=1S/C27H44O4/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-15-26(6)16-17-27(31-26)24(29)22(5)18-23(28)25(27)30/h18-21H,7-17H2,1-6H3/t20-,21-,26?,27?/m1/s1
InChIKeyUSFQEDWNIDDFMY-CUFNRJLSSA-N
MW432.65 g/mol
LogP6.40
Rot. Bonds12

About 2,9-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1-oxaspiro[4.5]dec-8-ene-6,7,10-trione

2,9-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1-oxaspiro[4.5]dec-8-ene-6,7,10-trione (PubChem CID 53473638) has the molecular formula C27H44O4 and a molecular weight of 432.65 g/mol. Its IUPAC name is 2,9-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1-oxaspiro[4.5]dec-8-ene-6,7,10-trione.

Molecular Properties

Compound Name2,9-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1-oxaspiro[4.5]dec-8-ene-6,7,10-trione
PubChem CID53473638
Molecular FormulaC27H44O4
Molecular Weight432.65 g/mol
Exact Mass432.32
IUPAC Name2,9-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1-oxaspiro[4.5]dec-8-ene-6,7,10-trione
SMILESCC1=CC(=O)C(=O)C2(CCC(C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2)C1=O
InChIInChI=1S/C27H44O4/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-15-26(6)16-17-27(31-26)24(29)22(5)18-23(28)25(27)30/h18-21H,7-17H2,1-6H3/t20-,21-,26?,27?/m1/s1
InChIKeyUSFQEDWNIDDFMY-CUFNRJLSSA-N
XLogP6.40
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.65
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

6-hydroxy-2,6,8,9-tetramethyl-2-(4,8,12-trimethyltridecyl)-1-oxaspiro[4.5]dec-8-ene-7,10-dione
CID 163043564
5-(4,8-dimethylnonyl)-5-methyloxolan-2-one
CID 567139
4a-hydroperoxy-1a,3,4,6-tetramethyl-6-(4,8,12-trimethyltridecyl)-7,8-dihydrooxireno[2,3-e]chromen-2-one
CID 3081753
(2R)-2-methyl-2-(4,8,12-trimethyltridecyl)oxirane
CID 11022381
(2R)-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene-5,6-dione
CID 101431997
2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-4,7-dihydro-3H-chromen-6-one
CID 70539095
(2R)-2-[[(2R,8aR)-2,8-dimethyl-6-oxo-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-8a-yl]peroxy]-2,4-dimethylpentanenitrile
CID 14757065
CID 101027078
CID 101027078
(2R)-2,7,8-trimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol
CID 53393643
2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]ethanamine
CID 50941370
phosphoric acid;(2R)-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
CID 174558710
(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-1-ium-6-one
CID 101353438

Frequently Asked Questions

What is the IUPAC name of 2,9-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1-oxaspiro[4.5]dec-8-ene-6,7,10-trione?
The IUPAC name of 2,9-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1-oxaspiro[4.5]dec-8-ene-6,7,10-trione (CID 53473638) is 2,9-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1-oxaspiro[4.5]dec-8-ene-6,7,10-trione.
What is the SMILES notation for 2,9-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1-oxaspiro[4.5]dec-8-ene-6,7,10-trione?
The canonical SMILES for 2,9-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1-oxaspiro[4.5]dec-8-ene-6,7,10-trione is CC1=CC(=O)C(=O)C2(CCC(C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2)C1=O.
What is the InChIKey of 2,9-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1-oxaspiro[4.5]dec-8-ene-6,7,10-trione?
The InChIKey is USFQEDWNIDDFMY-CUFNRJLSSA-N. The full InChI is InChI=1S/C27H44O4/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-15-26(6)16-17-27(31-26)24(29)22(5)18-23(28)25(27)30/h18-21H,7-17H2,1-6H3/t20-,21-,26?,27?/m1/s1.
What are the key properties of 2,9-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1-oxaspiro[4.5]dec-8-ene-6,7,10-trione?
2,9-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1-oxaspiro[4.5]dec-8-ene-6,7,10-trione has a molecular weight of 432.65 g/mol, XLogP of 6.40, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1-oxaspiro[4.5]dec-8-ene-6,7,10-trione is sourced from PubChem (CID 53473638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).