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

C25H38O3 — CID 90676470

IUPAC[(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] 2-hydroxybenzoate
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H](OC(=O)c3ccccc3O)CCC[C@]12C
InChIInChI=1S/C25H38O3/c1-17(2)9-7-10-18(3)20-14-15-21-23(13-8-16-25(20,21)4)28-24(27)19-11-5-6-12-22(19)26/h5-6,11-12,17-18,20-21,23,26H,7-10,13-16H2,1-4H3/t18-,20-,21+,23+,25-/m1/s1
InChIKeyQDTGUOKQCALDFM-UQXUXCPKSA-N
MW386.58 g/mol
LogP6.60
Rot. Bonds7

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

[(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] 2-hydroxybenzoate (PubChem CID 90676470) has the molecular formula C25H38O3 and a molecular weight of 386.58 g/mol. Its IUPAC name is [(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] 2-hydroxybenzoate.

Molecular Properties

Compound Name[(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] 2-hydroxybenzoate
PubChem CID90676470
Molecular FormulaC25H38O3
Molecular Weight386.58 g/mol
Exact Mass386.28
IUPAC Name[(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] 2-hydroxybenzoate
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H](OC(=O)c3ccccc3O)CCC[C@]12C
InChIInChI=1S/C25H38O3/c1-17(2)9-7-10-18(3)20-14-15-21-23(13-8-16-25(20,21)4)28-24(27)19-11-5-6-12-22(19)26/h5-6,11-12,17-18,20-21,23,26H,7-10,13-16H2,1-4H3/t18-,20-,21+,23+,25-/m1/s1
InChIKeyQDTGUOKQCALDFM-UQXUXCPKSA-N
XLogP6.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] 2-hydroxybenzoate?
The IUPAC name of [(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] 2-hydroxybenzoate (CID 90676470) is [(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] 2-hydroxybenzoate.
What is the SMILES notation for [(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] 2-hydroxybenzoate?
The canonical SMILES for [(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] 2-hydroxybenzoate is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H](OC(=O)c3ccccc3O)CCC[C@]12C.
What is the InChIKey of [(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] 2-hydroxybenzoate?
The InChIKey is QDTGUOKQCALDFM-UQXUXCPKSA-N. The full InChI is InChI=1S/C25H38O3/c1-17(2)9-7-10-18(3)20-14-15-21-23(13-8-16-25(20,21)4)28-24(27)19-11-5-6-12-22(19)26/h5-6,11-12,17-18,20-21,23,26H,7-10,13-16H2,1-4H3/t18-,20-,21+,23+,25-/m1/s1.
What are the key properties of [(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] 2-hydroxybenzoate?
[(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] 2-hydroxybenzoate has a molecular weight of 386.58 g/mol, XLogP of 6.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] 2-hydroxybenzoate is sourced from PubChem (CID 90676470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).