2-[(1R,3aR,5R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-5-yl]-5-hydroxy-2-methylcyclohexane-1-carboxylic acid

C26H44O4 — CID 67608995

IUPAC2-[(1R,3aR,5R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-5-yl]-5-hydroxy-2-methylcyclohexane-1-carboxylic acid
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C(=O)[C@@H](C3(C)CCC(O)CC3C(=O)O)CC[C@]12C
InChIInChI=1S/C26H44O4/c1-16(2)7-6-8-17(3)19-9-10-20-23(28)21(12-14-25(19,20)4)26(5)13-11-18(27)15-22(26)24(29)30/h16-22,27H,6-15H2,1-5H3,(H,29,30)/t17-,18?,19-,20+,21+,22?,25-,26?/m1/s1
InChIKeyZJWDVGCIMZQIIJ-RFJWPUISSA-N
MW420.63 g/mol
LogP5.71
Rot. Bonds7

About 2-[(1R,3aR,5R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-5-yl]-5-hydroxy-2-methylcyclohexane-1-carboxylic acid

2-[(1R,3aR,5R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-5-yl]-5-hydroxy-2-methylcyclohexane-1-carboxylic acid (PubChem CID 67608995) has the molecular formula C26H44O4 and a molecular weight of 420.63 g/mol. Its IUPAC name is 2-[(1R,3aR,5R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-5-yl]-5-hydroxy-2-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(1R,3aR,5R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-5-yl]-5-hydroxy-2-methylcyclohexane-1-carboxylic acid
PubChem CID67608995
Molecular FormulaC26H44O4
Molecular Weight420.63 g/mol
Exact Mass420.32
IUPAC Name2-[(1R,3aR,5R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-5-yl]-5-hydroxy-2-methylcyclohexane-1-carboxylic acid
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C(=O)[C@@H](C3(C)CCC(O)CC3C(=O)O)CC[C@]12C
InChIInChI=1S/C26H44O4/c1-16(2)7-6-8-17(3)19-9-10-20-23(28)21(12-14-25(19,20)4)26(5)13-11-18(27)15-22(26)24(29)30/h16-22,27H,6-15H2,1-5H3,(H,29,30)/t17-,18?,19-,20+,21+,22?,25-,26?/m1/s1
InChIKeyZJWDVGCIMZQIIJ-RFJWPUISSA-N
XLogP5.71
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.63
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(1R,3aR,5R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-5-yl]-5-hydroxy-2-methylcyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3aR,5R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-5-yl]-5-hydroxy-2-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(1R,3aR,5R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-5-yl]-5-hydroxy-2-methylcyclohexane-1-carboxylic acid (CID 67608995) is 2-[(1R,3aR,5R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-5-yl]-5-hydroxy-2-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(1R,3aR,5R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-5-yl]-5-hydroxy-2-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(1R,3aR,5R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-5-yl]-5-hydroxy-2-methylcyclohexane-1-carboxylic acid is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C(=O)[C@@H](C3(C)CCC(O)CC3C(=O)O)CC[C@]12C.
What is the InChIKey of 2-[(1R,3aR,5R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-5-yl]-5-hydroxy-2-methylcyclohexane-1-carboxylic acid?
The InChIKey is ZJWDVGCIMZQIIJ-RFJWPUISSA-N. The full InChI is InChI=1S/C26H44O4/c1-16(2)7-6-8-17(3)19-9-10-20-23(28)21(12-14-25(19,20)4)26(5)13-11-18(27)15-22(26)24(29)30/h16-22,27H,6-15H2,1-5H3,(H,29,30)/t17-,18?,19-,20+,21+,22?,25-,26?/m1/s1.
What are the key properties of 2-[(1R,3aR,5R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-5-yl]-5-hydroxy-2-methylcyclohexane-1-carboxylic acid?
2-[(1R,3aR,5R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-5-yl]-5-hydroxy-2-methylcyclohexane-1-carboxylic acid has a molecular weight of 420.63 g/mol, XLogP of 5.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3aR,5R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-5-yl]-5-hydroxy-2-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 67608995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).