[4-(7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl)-2-[(2-tert-butyl-4-methyl-5-oxo-1,3-dioxolan-4-yl)methyl]pentyl] acetate

C26H42O6 — CID 20576858

IUPAC[4-(7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl)-2-[(2-tert-butyl-4-methyl-5-oxo-1,3-dioxolan-4-yl)methyl]pentyl] acetate
SMILESCC(=O)OCC(CC(C)C1CCC2C(=O)CCCC21C)CC1(C)OC(C(C)(C)C)OC1=O
InChIInChI=1S/C26H42O6/c1-16(19-10-11-20-21(28)9-8-12-25(19,20)6)13-18(15-30-17(2)27)14-26(7)22(29)31-23(32-26)24(3,4)5/h16,18-20,23H,8-15H2,1-7H3
InChIKeyIIGNUWIPSRVNHI-UHFFFAOYSA-N
MW450.62 g/mol
LogP5.07
Rot. Bonds7

About [4-(7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl)-2-[(2-tert-butyl-4-methyl-5-oxo-1,3-dioxolan-4-yl)methyl]pentyl] acetate

[4-(7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl)-2-[(2-tert-butyl-4-methyl-5-oxo-1,3-dioxolan-4-yl)methyl]pentyl] acetate (PubChem CID 20576858) has the molecular formula C26H42O6 and a molecular weight of 450.62 g/mol. Its IUPAC name is [4-(7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl)-2-[(2-tert-butyl-4-methyl-5-oxo-1,3-dioxolan-4-yl)methyl]pentyl] acetate.

Molecular Properties

Compound Name[4-(7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl)-2-[(2-tert-butyl-4-methyl-5-oxo-1,3-dioxolan-4-yl)methyl]pentyl] acetate
PubChem CID20576858
Molecular FormulaC26H42O6
Molecular Weight450.62 g/mol
Exact Mass450.30
IUPAC Name[4-(7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl)-2-[(2-tert-butyl-4-methyl-5-oxo-1,3-dioxolan-4-yl)methyl]pentyl] acetate
SMILESCC(=O)OCC(CC(C)C1CCC2C(=O)CCCC21C)CC1(C)OC(C(C)(C)C)OC1=O
InChIInChI=1S/C26H42O6/c1-16(19-10-11-20-21(28)9-8-12-25(19,20)6)13-18(15-30-17(2)27)14-26(7)22(29)31-23(32-26)24(3,4)5/h16,18-20,23H,8-15H2,1-7H3
InChIKeyIIGNUWIPSRVNHI-UHFFFAOYSA-N
XLogP5.07
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.62
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-(7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl)-2-[(2-tert-butyl-4-methyl-5-oxo-1,3-dioxolan-4-yl)methyl]pentyl] acetate with MolForge

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Launch Full Analysis

Related Compounds

(2S,5R)-5-[(2R,4R)-4-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(hydroxymethyl)pentyl]-2-tert-butyl-5-methyl-1,3-dioxolan-4-one
CID 59043431
(2S,5R)-5-[(2R,4R)-4-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(hydroxymethyl)pentyl]-2-tert-butyl-5-methyl-1,3-dioxolan-4-one;actinium
CID 59043430
2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl acetate
CID 71098684
(2S,5R)-5-[(4R)-4-[(1R,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentyl]-2-tert-butyl-5-methyl-1,3-dioxolan-4-one
CID 70184261
(7aR)-1-[(2R)-4-hydroxy-4-methylpentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 54187948
(3aR,7aR)-1-(6,6-dimethylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 59977746
(7aR)-1-butan-2-yl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 58846976
(2S,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoic acid
CID 57131204
ethyl (2S,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoate
CID 57064472
methyl (2R,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoate
CID 57043078
(7aR)-1-[(2S)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane;ethene
CID 142996252
1-[1-(3-ethyl-3-hydroxypentoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 77399219

Frequently Asked Questions

What is the IUPAC name of [4-(7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl)-2-[(2-tert-butyl-4-methyl-5-oxo-1,3-dioxolan-4-yl)methyl]pentyl] acetate?
The IUPAC name of [4-(7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl)-2-[(2-tert-butyl-4-methyl-5-oxo-1,3-dioxolan-4-yl)methyl]pentyl] acetate (CID 20576858) is [4-(7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl)-2-[(2-tert-butyl-4-methyl-5-oxo-1,3-dioxolan-4-yl)methyl]pentyl] acetate.
What is the SMILES notation for [4-(7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl)-2-[(2-tert-butyl-4-methyl-5-oxo-1,3-dioxolan-4-yl)methyl]pentyl] acetate?
The canonical SMILES for [4-(7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl)-2-[(2-tert-butyl-4-methyl-5-oxo-1,3-dioxolan-4-yl)methyl]pentyl] acetate is CC(=O)OCC(CC(C)C1CCC2C(=O)CCCC21C)CC1(C)OC(C(C)(C)C)OC1=O.
What is the InChIKey of [4-(7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl)-2-[(2-tert-butyl-4-methyl-5-oxo-1,3-dioxolan-4-yl)methyl]pentyl] acetate?
The InChIKey is IIGNUWIPSRVNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O6/c1-16(19-10-11-20-21(28)9-8-12-25(19,20)6)13-18(15-30-17(2)27)14-26(7)22(29)31-23(32-26)24(3,4)5/h16,18-20,23H,8-15H2,1-7H3.
What are the key properties of [4-(7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl)-2-[(2-tert-butyl-4-methyl-5-oxo-1,3-dioxolan-4-yl)methyl]pentyl] acetate?
[4-(7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl)-2-[(2-tert-butyl-4-methyl-5-oxo-1,3-dioxolan-4-yl)methyl]pentyl] acetate has a molecular weight of 450.62 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl)-2-[(2-tert-butyl-4-methyl-5-oxo-1,3-dioxolan-4-yl)methyl]pentyl] acetate is sourced from PubChem (CID 20576858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).