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

C30H37NO4 — CID 170673843

IUPAC(8-benzoyloxy-2-tert-butyl-1,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrobenzo[e]isoindol-7-yl) benzoate
SMILESCC(C)(C)N1CC2CCC3CC(OC(=O)c4ccccc4)C(OC(=O)c4ccccc4)CC3C2C1
InChIInChI=1S/C30H37NO4/c1-30(2,3)31-18-23-15-14-22-16-26(34-28(32)20-10-6-4-7-11-20)27(17-24(22)25(23)19-31)35-29(33)21-12-8-5-9-13-21/h4-13,22-27H,14-19H2,1-3H3
InChIKeyMOHPUGNJWUNDQE-UHFFFAOYSA-N
MW475.63 g/mol
LogP5.60
Rot. Bonds4

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

(8-benzoyloxy-2-tert-butyl-1,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrobenzo[e]isoindol-7-yl) benzoate (PubChem CID 170673843) has the molecular formula C30H37NO4 and a molecular weight of 475.63 g/mol. Its IUPAC name is (8-benzoyloxy-2-tert-butyl-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-tert-butyl-1,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrobenzo[e]isoindol-7-yl) benzoate
PubChem CID170673843
Molecular FormulaC30H37NO4
Molecular Weight475.63 g/mol
Exact Mass475.27
IUPAC Name(8-benzoyloxy-2-tert-butyl-1,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrobenzo[e]isoindol-7-yl) benzoate
SMILESCC(C)(C)N1CC2CCC3CC(OC(=O)c4ccccc4)C(OC(=O)c4ccccc4)CC3C2C1
InChIInChI=1S/C30H37NO4/c1-30(2,3)31-18-23-15-14-22-16-26(34-28(32)20-10-6-4-7-11-20)27(17-24(22)25(23)19-31)35-29(33)21-12-8-5-9-13-21/h4-13,22-27H,14-19H2,1-3H3
InChIKeyMOHPUGNJWUNDQE-UHFFFAOYSA-N
XLogP5.60
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.63
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (8-benzoyloxy-2-tert-butyl-1,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrobenzo[e]isoindol-7-yl) benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8-benzoyloxy-2-tert-butyl-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-tert-butyl-1,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrobenzo[e]isoindol-7-yl) benzoate (CID 170673843) is (8-benzoyloxy-2-tert-butyl-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-tert-butyl-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-tert-butyl-1,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrobenzo[e]isoindol-7-yl) benzoate is CC(C)(C)N1CC2CCC3CC(OC(=O)c4ccccc4)C(OC(=O)c4ccccc4)CC3C2C1.
What is the InChIKey of (8-benzoyloxy-2-tert-butyl-1,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrobenzo[e]isoindol-7-yl) benzoate?
The InChIKey is MOHPUGNJWUNDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO4/c1-30(2,3)31-18-23-15-14-22-16-26(34-28(32)20-10-6-4-7-11-20)27(17-24(22)25(23)19-31)35-29(33)21-12-8-5-9-13-21/h4-13,22-27H,14-19H2,1-3H3.
What are the key properties of (8-benzoyloxy-2-tert-butyl-1,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrobenzo[e]isoindol-7-yl) benzoate?
(8-benzoyloxy-2-tert-butyl-1,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrobenzo[e]isoindol-7-yl) benzoate has a molecular weight of 475.63 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8-benzoyloxy-2-tert-butyl-1,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrobenzo[e]isoindol-7-yl) benzoate is sourced from PubChem (CID 170673843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).