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

C27H46O3 — CID 12020709

IUPAC2-[(1R,3aS,4S,5S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-5-[(1R)-1-methyl-2-oxocyclohexyl]-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)CCCCC3=O)CC[C@]12C
InChIInChI=1S/C27H46O3/c1-18(2)9-8-10-19(3)21-12-13-22-20(17-25(29)30)23(14-16-26(21,22)4)27(5)15-7-6-11-24(27)28/h18-23H,6-17H2,1-5H3,(H,29,30)/t19-,20+,21-,22+,23+,26-,27-/m1/s1
InChIKeyQOKGFICMPVDWTL-VHHOZFFRSA-N
MW418.66 g/mol
LogP7.13
Rot. Bonds8

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

2-[(1R,3aS,4S,5S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-5-[(1R)-1-methyl-2-oxocyclohexyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid (PubChem CID 12020709) has the molecular formula C27H46O3 and a molecular weight of 418.66 g/mol. Its IUPAC name is 2-[(1R,3aS,4S,5S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-5-[(1R)-1-methyl-2-oxocyclohexyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,3aS,4S,5S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-5-[(1R)-1-methyl-2-oxocyclohexyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid
PubChem CID12020709
Molecular FormulaC27H46O3
Molecular Weight418.66 g/mol
Exact Mass418.34
IUPAC Name2-[(1R,3aS,4S,5S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-5-[(1R)-1-methyl-2-oxocyclohexyl]-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)CCCCC3=O)CC[C@]12C
InChIInChI=1S/C27H46O3/c1-18(2)9-8-10-19(3)21-12-13-22-20(17-25(29)30)23(14-16-26(21,22)4)27(5)15-7-6-11-24(27)28/h18-23H,6-17H2,1-5H3,(H,29,30)/t19-,20+,21-,22+,23+,26-,27-/m1/s1
InChIKeyQOKGFICMPVDWTL-VHHOZFFRSA-N
XLogP7.13
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.66
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3aS,4S,5S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-5-[(1R)-1-methyl-2-oxocyclohexyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid?
The IUPAC name of 2-[(1R,3aS,4S,5S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-5-[(1R)-1-methyl-2-oxocyclohexyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid (CID 12020709) is 2-[(1R,3aS,4S,5S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-5-[(1R)-1-methyl-2-oxocyclohexyl]-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)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-5-[(1R)-1-methyl-2-oxocyclohexyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid?
The canonical SMILES for 2-[(1R,3aS,4S,5S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-5-[(1R)-1-methyl-2-oxocyclohexyl]-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)CCCCC3=O)CC[C@]12C.
What is the InChIKey of 2-[(1R,3aS,4S,5S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-5-[(1R)-1-methyl-2-oxocyclohexyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid?
The InChIKey is QOKGFICMPVDWTL-VHHOZFFRSA-N. The full InChI is InChI=1S/C27H46O3/c1-18(2)9-8-10-19(3)21-12-13-22-20(17-25(29)30)23(14-16-26(21,22)4)27(5)15-7-6-11-24(27)28/h18-23H,6-17H2,1-5H3,(H,29,30)/t19-,20+,21-,22+,23+,26-,27-/m1/s1.
What are the key properties of 2-[(1R,3aS,4S,5S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-5-[(1R)-1-methyl-2-oxocyclohexyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid?
2-[(1R,3aS,4S,5S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-5-[(1R)-1-methyl-2-oxocyclohexyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid has a molecular weight of 418.66 g/mol, XLogP of 7.13, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3aS,4S,5S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-5-[(1R)-1-methyl-2-oxocyclohexyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid is sourced from PubChem (CID 12020709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).