2,4,6-trimethyl-6-[(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)oxycarbonyl]-4-(2-oxooxolan-3-yl)oxycarbonyloctanoic acid

C28H44O8 — CID 59049048

IUPAC2,4,6-trimethyl-6-[(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)oxycarbonyl]-4-(2-oxooxolan-3-yl)oxycarbonyloctanoic acid
SMILESCCC(C)(CC(C)(CC(C)C(=O)O)C(=O)OC1CCOC1=O)C(=O)OC1(C)CCC2CCCCC2C1
InChIInChI=1S/C28H44O8/c1-6-26(3,25(33)36-28(5)13-11-19-9-7-8-10-20(19)16-28)17-27(4,15-18(2)22(29)30)24(32)35-21-12-14-34-23(21)31/h18-21H,6-17H2,1-5H3,(H,29,30)
InChIKeyDBGHQMGWKXWERG-UHFFFAOYSA-N
MW508.65 g/mol
LogP5.06
Rot. Bonds10

About 2,4,6-trimethyl-6-[(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)oxycarbonyl]-4-(2-oxooxolan-3-yl)oxycarbonyloctanoic acid

2,4,6-trimethyl-6-[(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)oxycarbonyl]-4-(2-oxooxolan-3-yl)oxycarbonyloctanoic acid (PubChem CID 59049048) has the molecular formula C28H44O8 and a molecular weight of 508.65 g/mol. Its IUPAC name is 2,4,6-trimethyl-6-[(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)oxycarbonyl]-4-(2-oxooxolan-3-yl)oxycarbonyloctanoic acid.

Molecular Properties

Compound Name2,4,6-trimethyl-6-[(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)oxycarbonyl]-4-(2-oxooxolan-3-yl)oxycarbonyloctanoic acid
PubChem CID59049048
Molecular FormulaC28H44O8
Molecular Weight508.65 g/mol
Exact Mass508.30
IUPAC Name2,4,6-trimethyl-6-[(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)oxycarbonyl]-4-(2-oxooxolan-3-yl)oxycarbonyloctanoic acid
SMILESCCC(C)(CC(C)(CC(C)C(=O)O)C(=O)OC1CCOC1=O)C(=O)OC1(C)CCC2CCCCC2C1
InChIInChI=1S/C28H44O8/c1-6-26(3,25(33)36-28(5)13-11-19-9-7-8-10-20(19)16-28)17-27(4,15-18(2)22(29)30)24(32)35-21-12-14-34-23(21)31/h18-21H,6-17H2,1-5H3,(H,29,30)
InChIKeyDBGHQMGWKXWERG-UHFFFAOYSA-N
XLogP5.06
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.65
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2,4,6-trimethyl-6-[(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)oxycarbonyl]-4-(2-oxooxolan-3-yl)oxycarbonyloctanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2-oxooxolan-3-yl) 2-ethyl-2,4,4-trimethylpentanoate
CID 146917504
1-O-(1-ethylcyclopentyl) 5-O-(3-methyl-1-adamantyl) 3-O-(2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 160614661
1-O-(3-hydroxy-1-adamantyl) 3-O-(2-methyl-2-adamantyl) 5-O-(2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 59197519
1-O-(2-oxooxolan-3-yl) 7-O-(2,2,2-trifluoroethyl) 2-ethyl-2,6-dimethylheptanedioate
CID 91544709
(2-oxooxolan-3-yl) 2-(aminomethyl)-2,4,4-trimethylpentanoate
CID 134267853
2-ethyl-2,4,6,6-tetramethyl-7-oxo-4-(2-oxooxolan-3-yl)oxycarbonyl-7-pentoxyheptanoic acid
CID 59893054
2,4-dimethyl-4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylhexanoic acid
CID 153297334
1-O-(1-ethylcyclopentyl) 5-O-(2-oxooxolan-3-yl) 2-[2-(4-hydroxyphenyl)butyl]-2,4,4-trimethylpentanedioate
CID 164709221
1-O-(2-methyl-2-adamantyl) 6-O-(2-oxooxolan-3-yl) 2-tert-butyl-5-ethyl-2,3,3,4,4,5-hexamethylhexanedioate
CID 154988548
5-O-(1-ethylcyclopentyl) 1-O-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-O-(2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 163831756
1-O-(1-ethylcyclopentyl) 5-O-(2-oxooxolan-3-yl) 4-[[3-[2-[(3-hydroxy-1-adamantyl)oxycarbonyl]-2-methylbutyl]-2-oxopyrrolidin-3-yl]methyl]-2,2,4-trimethylpentanedioate
CID 155645814
3-O-(2-oxooxolan-3-yl) 1-O-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 7-O-(2-propan-2-yl-2-adamantyl) 5-O-(1-propan-2-ylcyclopentyl) 1,1,3,5,7-pentamethylnonane-1,3,5,7-tetracarboxylate
CID 174163730

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethyl-6-[(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)oxycarbonyl]-4-(2-oxooxolan-3-yl)oxycarbonyloctanoic acid?
The IUPAC name of 2,4,6-trimethyl-6-[(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)oxycarbonyl]-4-(2-oxooxolan-3-yl)oxycarbonyloctanoic acid (CID 59049048) is 2,4,6-trimethyl-6-[(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)oxycarbonyl]-4-(2-oxooxolan-3-yl)oxycarbonyloctanoic acid.
What is the SMILES notation for 2,4,6-trimethyl-6-[(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)oxycarbonyl]-4-(2-oxooxolan-3-yl)oxycarbonyloctanoic acid?
The canonical SMILES for 2,4,6-trimethyl-6-[(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)oxycarbonyl]-4-(2-oxooxolan-3-yl)oxycarbonyloctanoic acid is CCC(C)(CC(C)(CC(C)C(=O)O)C(=O)OC1CCOC1=O)C(=O)OC1(C)CCC2CCCCC2C1.
What is the InChIKey of 2,4,6-trimethyl-6-[(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)oxycarbonyl]-4-(2-oxooxolan-3-yl)oxycarbonyloctanoic acid?
The InChIKey is DBGHQMGWKXWERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O8/c1-6-26(3,25(33)36-28(5)13-11-19-9-7-8-10-20(19)16-28)17-27(4,15-18(2)22(29)30)24(32)35-21-12-14-34-23(21)31/h18-21H,6-17H2,1-5H3,(H,29,30).
What are the key properties of 2,4,6-trimethyl-6-[(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)oxycarbonyl]-4-(2-oxooxolan-3-yl)oxycarbonyloctanoic acid?
2,4,6-trimethyl-6-[(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)oxycarbonyl]-4-(2-oxooxolan-3-yl)oxycarbonyloctanoic acid has a molecular weight of 508.65 g/mol, XLogP of 5.06, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethyl-6-[(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)oxycarbonyl]-4-(2-oxooxolan-3-yl)oxycarbonyloctanoic acid is sourced from PubChem (CID 59049048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).