(8-benzoyloxy-2-methyl-1,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrobenzo[e]isoindol-7-yl) benzoate

C27H31NO4 — CID 170674150

IUPAC(8-benzoyloxy-2-methyl-1,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrobenzo[e]isoindol-7-yl) benzoate
SMILESCN1CC2CCC3CC(OC(=O)c4ccccc4)C(OC(=O)c4ccccc4)CC3C2C1
InChIInChI=1S/C27H31NO4/c1-28-16-21-13-12-20-14-24(31-26(29)18-8-4-2-5-9-18)25(15-22(20)23(21)17-28)32-27(30)19-10-6-3-7-11-19/h2-11,20-25H,12-17H2,1H3
InChIKeyGWDXCKOKBDAOEA-UHFFFAOYSA-N
MW433.55 g/mol
LogP4.44
Rot. Bonds4

About (8-benzoyloxy-2-methyl-1,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrobenzo[e]isoindol-7-yl) benzoate

(8-benzoyloxy-2-methyl-1,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrobenzo[e]isoindol-7-yl) benzoate (PubChem CID 170674150) has the molecular formula C27H31NO4 and a molecular weight of 433.55 g/mol. Its IUPAC name is (8-benzoyloxy-2-methyl-1,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrobenzo[e]isoindol-7-yl) benzoate.

Molecular Properties

Compound Name(8-benzoyloxy-2-methyl-1,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrobenzo[e]isoindol-7-yl) benzoate
PubChem CID170674150
Molecular FormulaC27H31NO4
Molecular Weight433.55 g/mol
Exact Mass433.23
IUPAC Name(8-benzoyloxy-2-methyl-1,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrobenzo[e]isoindol-7-yl) benzoate
SMILESCN1CC2CCC3CC(OC(=O)c4ccccc4)C(OC(=O)c4ccccc4)CC3C2C1
InChIInChI=1S/C27H31NO4/c1-28-16-21-13-12-20-14-24(31-26(29)18-8-4-2-5-9-18)25(15-22(20)23(21)17-28)32-27(30)19-10-6-3-7-11-19/h2-11,20-25H,12-17H2,1H3
InChIKeyGWDXCKOKBDAOEA-UHFFFAOYSA-N
XLogP4.44
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4a,8a-(Methaniminomethano)naphthalen-2-ol, 1,2-alpha,3,4,5,6,7,8-octahydro-10-methyl-, benzoate (ester), hydrochloride
CID 205265
tert-butyl (3aR,4R,5S,7aS)-5-{(1S)-2-(benzoyloxy)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-4-(2-methylphenyl)octahydro-2H-isoindole-2-carboxylate
CID 71763880
(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-2-{[(3aR,4R,5S,7aS)-4-(2-methylphenyl)octahydro-1H-isoindol-5-yl]oxy}ethyl benzoate
CID 71763881
[(2R)-2-[[(3aS,4R,5S,7aS)-4-(2-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]oxy]-2-[3,5-bis(trifluoromethyl)phenyl]ethyl] benzoate
CID 87144934
[2-[[(3aR,4R,5S,7aS)-4-(2-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]oxy]-2-[3,5-bis(trifluoromethyl)phenyl]ethyl] benzoate
CID 87144935
(3aR,4R,5S,7aS)-5-[(1S)-2-benzoyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid
CID 87452784
tert-butyl (3aS,4S,5R,7aS)-5-[3,5-bis(trifluoromethyl)benzoyl]oxy-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 87848805
Tert-butyl (3ar,4r,5s,7ar)-5-{[3,5-bis(trifluoromethyl)benzoyl]oxy}-4-(4-fluorophenyl)octahydro-2h-isoindole-2-carboxylate
CID 87849648
(12-Methyl-12-azatricyclo[4.4.3.01,6]tridecan-3-yl) benzoate
CID 205266
[(2R)-2-[[(3aR,4R,5S,7aS)-4-(2-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]oxy]-2-[3,5-bis(trifluoromethyl)phenyl]ethyl] benzoate
CID 102584066
tert-butyl (3aR,4R,5S,7aS)-5-[(1S)-2-benzoyloxy-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 160599799
[(2S)-2-[[(3aR,4R,5S,7aS)-4-(2-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]oxy]-2-[3-methyl-5-(trifluoromethyl)phenyl]ethyl] benzoate
CID 161988595

Frequently Asked Questions

What is the IUPAC name of (8-benzoyloxy-2-methyl-1,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrobenzo[e]isoindol-7-yl) benzoate?
The IUPAC name of (8-benzoyloxy-2-methyl-1,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrobenzo[e]isoindol-7-yl) benzoate (CID 170674150) is (8-benzoyloxy-2-methyl-1,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrobenzo[e]isoindol-7-yl) benzoate.
What is the SMILES notation for (8-benzoyloxy-2-methyl-1,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrobenzo[e]isoindol-7-yl) benzoate?
The canonical SMILES for (8-benzoyloxy-2-methyl-1,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrobenzo[e]isoindol-7-yl) benzoate is CN1CC2CCC3CC(OC(=O)c4ccccc4)C(OC(=O)c4ccccc4)CC3C2C1.
What is the InChIKey of (8-benzoyloxy-2-methyl-1,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrobenzo[e]isoindol-7-yl) benzoate?
The InChIKey is GWDXCKOKBDAOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO4/c1-28-16-21-13-12-20-14-24(31-26(29)18-8-4-2-5-9-18)25(15-22(20)23(21)17-28)32-27(30)19-10-6-3-7-11-19/h2-11,20-25H,12-17H2,1H3.
What are the key properties of (8-benzoyloxy-2-methyl-1,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrobenzo[e]isoindol-7-yl) benzoate?
(8-benzoyloxy-2-methyl-1,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrobenzo[e]isoindol-7-yl) benzoate has a molecular weight of 433.55 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8-benzoyloxy-2-methyl-1,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrobenzo[e]isoindol-7-yl) benzoate is sourced from PubChem (CID 170674150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).