N-[(3S,3aS,5aS,8S,9S,9aS,9bS)-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-8-yl]benzamide

C22H29NO3 — CID 28962594

IUPACN-[(3S,3aS,5aS,8S,9S,9aS,9bS)-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-8-yl]benzamide
SMILESC[C@H]1[C@@H]2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]2(C)CC[C@@H]1NC(=O)c1ccccc1
InChIInChI=1S/C22H29NO3/c1-13-16-9-11-22(3)12-10-17(14(2)18(22)19(16)26-21(13)25)23-20(24)15-7-5-4-6-8-15/h4-8,13-14,16-19H,9-12H2,1-3H3,(H,23,24)/t13-,14+,16-,17-,18+,19-,22-/m0/s1
InChIKeyHZOOVAUKGSXUFK-IYGODTBCSA-N
MW355.48 g/mol
LogP3.81
Rot. Bonds2

About N-[(3S,3aS,5aS,8S,9S,9aS,9bS)-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-8-yl]benzamide

N-[(3S,3aS,5aS,8S,9S,9aS,9bS)-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-8-yl]benzamide (PubChem CID 28962594) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is N-[(3S,3aS,5aS,8S,9S,9aS,9bS)-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-8-yl]benzamide.

Molecular Properties

Compound NameN-[(3S,3aS,5aS,8S,9S,9aS,9bS)-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-8-yl]benzamide
PubChem CID28962594
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC NameN-[(3S,3aS,5aS,8S,9S,9aS,9bS)-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-8-yl]benzamide
SMILESC[C@H]1[C@@H]2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]2(C)CC[C@@H]1NC(=O)c1ccccc1
InChIInChI=1S/C22H29NO3/c1-13-16-9-11-22(3)12-10-17(14(2)18(22)19(16)26-21(13)25)23-20(24)15-7-5-4-6-8-15/h4-8,13-14,16-19H,9-12H2,1-3H3,(H,23,24)/t13-,14+,16-,17-,18+,19-,22-/m0/s1
InChIKeyHZOOVAUKGSXUFK-IYGODTBCSA-N
XLogP3.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(3S,3aS,5aS,8S,9S,9aS,9bS)-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-8-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,3aS,5aS,8S,9S,9aS,9bS)-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-8-yl]benzamide?
The IUPAC name of N-[(3S,3aS,5aS,8S,9S,9aS,9bS)-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-8-yl]benzamide (CID 28962594) is N-[(3S,3aS,5aS,8S,9S,9aS,9bS)-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-8-yl]benzamide.
What is the SMILES notation for N-[(3S,3aS,5aS,8S,9S,9aS,9bS)-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-8-yl]benzamide?
The canonical SMILES for N-[(3S,3aS,5aS,8S,9S,9aS,9bS)-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-8-yl]benzamide is C[C@H]1[C@@H]2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]2(C)CC[C@@H]1NC(=O)c1ccccc1.
What is the InChIKey of N-[(3S,3aS,5aS,8S,9S,9aS,9bS)-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-8-yl]benzamide?
The InChIKey is HZOOVAUKGSXUFK-IYGODTBCSA-N. The full InChI is InChI=1S/C22H29NO3/c1-13-16-9-11-22(3)12-10-17(14(2)18(22)19(16)26-21(13)25)23-20(24)15-7-5-4-6-8-15/h4-8,13-14,16-19H,9-12H2,1-3H3,(H,23,24)/t13-,14+,16-,17-,18+,19-,22-/m0/s1.
What are the key properties of N-[(3S,3aS,5aS,8S,9S,9aS,9bS)-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-8-yl]benzamide?
N-[(3S,3aS,5aS,8S,9S,9aS,9bS)-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-8-yl]benzamide has a molecular weight of 355.48 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,3aS,5aS,8S,9S,9aS,9bS)-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-8-yl]benzamide is sourced from PubChem (CID 28962594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).