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

C27H32O4 — CID 15658999

IUPAC[(2S)-2-[(1R,3aR,4S,7aR)-4-benzoyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] benzoate
SMILESC[C@H](COC(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H](OC(=O)c3ccccc3)CCC[C@]12C
InChIInChI=1S/C27H32O4/c1-19(18-30-25(28)20-10-5-3-6-11-20)22-15-16-23-24(14-9-17-27(22,23)2)31-26(29)21-12-7-4-8-13-21/h3-8,10-13,19,22-24H,9,14-18H2,1-2H3/t19-,22-,23+,24+,27-/m1/s1
InChIKeySKESBUYREZNFRE-WUQKEVEASA-N
MW420.55 g/mol
LogP5.92
Rot. Bonds6

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

[(2S)-2-[(1R,3aR,4S,7aR)-4-benzoyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] benzoate (PubChem CID 15658999) has the molecular formula C27H32O4 and a molecular weight of 420.55 g/mol. Its IUPAC name is [(2S)-2-[(1R,3aR,4S,7aR)-4-benzoyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] benzoate.

Molecular Properties

Compound Name[(2S)-2-[(1R,3aR,4S,7aR)-4-benzoyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] benzoate
PubChem CID15658999
Molecular FormulaC27H32O4
Molecular Weight420.55 g/mol
Exact Mass420.23
IUPAC Name[(2S)-2-[(1R,3aR,4S,7aR)-4-benzoyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] benzoate
SMILESC[C@H](COC(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H](OC(=O)c3ccccc3)CCC[C@]12C
InChIInChI=1S/C27H32O4/c1-19(18-30-25(28)20-10-5-3-6-11-20)22-15-16-23-24(14-9-17-27(22,23)2)31-26(29)21-12-7-4-8-13-21/h3-8,10-13,19,22-24H,9,14-18H2,1-2H3/t19-,22-,23+,24+,27-/m1/s1
InChIKeySKESBUYREZNFRE-WUQKEVEASA-N
XLogP5.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.55
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(1R,3aR,4S,7aR)-4-benzoyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] benzoate?
The IUPAC name of [(2S)-2-[(1R,3aR,4S,7aR)-4-benzoyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] benzoate (CID 15658999) is [(2S)-2-[(1R,3aR,4S,7aR)-4-benzoyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] benzoate.
What is the SMILES notation for [(2S)-2-[(1R,3aR,4S,7aR)-4-benzoyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] benzoate?
The canonical SMILES for [(2S)-2-[(1R,3aR,4S,7aR)-4-benzoyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] benzoate is C[C@H](COC(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H](OC(=O)c3ccccc3)CCC[C@]12C.
What is the InChIKey of [(2S)-2-[(1R,3aR,4S,7aR)-4-benzoyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] benzoate?
The InChIKey is SKESBUYREZNFRE-WUQKEVEASA-N. The full InChI is InChI=1S/C27H32O4/c1-19(18-30-25(28)20-10-5-3-6-11-20)22-15-16-23-24(14-9-17-27(22,23)2)31-26(29)21-12-7-4-8-13-21/h3-8,10-13,19,22-24H,9,14-18H2,1-2H3/t19-,22-,23+,24+,27-/m1/s1.
What are the key properties of [(2S)-2-[(1R,3aR,4S,7aR)-4-benzoyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] benzoate?
[(2S)-2-[(1R,3aR,4S,7aR)-4-benzoyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] benzoate has a molecular weight of 420.55 g/mol, XLogP of 5.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(1R,3aR,4S,7aR)-4-benzoyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] benzoate is sourced from PubChem (CID 15658999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).