2-[(1R,3aS,4S,5S,7aR)-5-[(1R,4S)-4-hydroxy-1-methyl-2-oxocyclohexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid

C27H46O4 — CID 6398886

IUPAC2-[(1R,3aS,4S,5S,7aR)-5-[(1R,4S)-4-hydroxy-1-methyl-2-oxocyclohexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H](CC(=O)O)[C@@H]([C@@]3(C)CC[C@H](O)CC3=O)CC[C@]12C
InChIInChI=1S/C27H46O4/c1-17(2)7-6-8-18(3)21-9-10-22-20(16-25(30)31)23(12-14-26(21,22)4)27(5)13-11-19(28)15-24(27)29/h17-23,28H,6-16H2,1-5H3,(H,30,31)/t18-,19+,20+,21-,22+,23+,26-,27-/m1/s1
InChIKeyDRVJAXYWWXHCHA-OLSNINGUSA-N
MW434.66 g/mol
LogP6.10
Rot. Bonds8

About 2-[(1R,3aS,4S,5S,7aR)-5-[(1R,4S)-4-hydroxy-1-methyl-2-oxocyclohexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid

2-[(1R,3aS,4S,5S,7aR)-5-[(1R,4S)-4-hydroxy-1-methyl-2-oxocyclohexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid (PubChem CID 6398886) has the molecular formula C27H46O4 and a molecular weight of 434.66 g/mol. Its IUPAC name is 2-[(1R,3aS,4S,5S,7aR)-5-[(1R,4S)-4-hydroxy-1-methyl-2-oxocyclohexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,3aS,4S,5S,7aR)-5-[(1R,4S)-4-hydroxy-1-methyl-2-oxocyclohexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid
PubChem CID6398886
Molecular FormulaC27H46O4
Molecular Weight434.66 g/mol
Exact Mass434.34
IUPAC Name2-[(1R,3aS,4S,5S,7aR)-5-[(1R,4S)-4-hydroxy-1-methyl-2-oxocyclohexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H](CC(=O)O)[C@@H]([C@@]3(C)CC[C@H](O)CC3=O)CC[C@]12C
InChIInChI=1S/C27H46O4/c1-17(2)7-6-8-18(3)21-9-10-22-20(16-25(30)31)23(12-14-26(21,22)4)27(5)13-11-19(28)15-24(27)29/h17-23,28H,6-16H2,1-5H3,(H,30,31)/t18-,19+,20+,21-,22+,23+,26-,27-/m1/s1
InChIKeyDRVJAXYWWXHCHA-OLSNINGUSA-N
XLogP6.10
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.66
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(1R,3aS,4S,5S,7aR)-5-[(1R,4S)-4-hydroxy-1-methyl-2-oxocyclohexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3aS,4S,5S,7aR)-5-[(1R,4S)-4-hydroxy-1-methyl-2-oxocyclohexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid?
The IUPAC name of 2-[(1R,3aS,4S,5S,7aR)-5-[(1R,4S)-4-hydroxy-1-methyl-2-oxocyclohexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid (CID 6398886) is 2-[(1R,3aS,4S,5S,7aR)-5-[(1R,4S)-4-hydroxy-1-methyl-2-oxocyclohexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid.
What is the SMILES notation for 2-[(1R,3aS,4S,5S,7aR)-5-[(1R,4S)-4-hydroxy-1-methyl-2-oxocyclohexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid?
The canonical SMILES for 2-[(1R,3aS,4S,5S,7aR)-5-[(1R,4S)-4-hydroxy-1-methyl-2-oxocyclohexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H](CC(=O)O)[C@@H]([C@@]3(C)CC[C@H](O)CC3=O)CC[C@]12C.
What is the InChIKey of 2-[(1R,3aS,4S,5S,7aR)-5-[(1R,4S)-4-hydroxy-1-methyl-2-oxocyclohexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid?
The InChIKey is DRVJAXYWWXHCHA-OLSNINGUSA-N. The full InChI is InChI=1S/C27H46O4/c1-17(2)7-6-8-18(3)21-9-10-22-20(16-25(30)31)23(12-14-26(21,22)4)27(5)13-11-19(28)15-24(27)29/h17-23,28H,6-16H2,1-5H3,(H,30,31)/t18-,19+,20+,21-,22+,23+,26-,27-/m1/s1.
What are the key properties of 2-[(1R,3aS,4S,5S,7aR)-5-[(1R,4S)-4-hydroxy-1-methyl-2-oxocyclohexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid?
2-[(1R,3aS,4S,5S,7aR)-5-[(1R,4S)-4-hydroxy-1-methyl-2-oxocyclohexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid has a molecular weight of 434.66 g/mol, XLogP of 6.10, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3aS,4S,5S,7aR)-5-[(1R,4S)-4-hydroxy-1-methyl-2-oxocyclohexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid is sourced from PubChem (CID 6398886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).