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]cyclohexanecarboxamide

C22H35NO3 — CID 51138192

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]cyclohexanecarboxamide
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/C22H35NO3/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/h13-19H,4-12H2,1-3H3,(H,23,24)/t13-,14+,16-,17-,18+,19-,22-/m0/s1
InChIKeyODXYRJZINXUHHD-IYGODTBCSA-N
MW361.53 g/mol
LogP4.08
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]cyclohexanecarboxamide

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]cyclohexanecarboxamide (PubChem CID 51138192) has the molecular formula C22H35NO3 and a molecular weight of 361.53 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]cyclohexanecarboxamide.

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]cyclohexanecarboxamide
PubChem CID51138192
Molecular FormulaC22H35NO3
Molecular Weight361.53 g/mol
Exact Mass361.26
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]cyclohexanecarboxamide
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/C22H35NO3/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/h13-19H,4-12H2,1-3H3,(H,23,24)/t13-,14+,16-,17-,18+,19-,22-/m0/s1
InChIKeyODXYRJZINXUHHD-IYGODTBCSA-N
XLogP4.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 54.08
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]cyclohexanecarboxamide 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]cyclohexanecarboxamide?
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]cyclohexanecarboxamide (CID 51138192) 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]cyclohexanecarboxamide.
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]cyclohexanecarboxamide?
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]cyclohexanecarboxamide 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]cyclohexanecarboxamide?
The InChIKey is ODXYRJZINXUHHD-IYGODTBCSA-N. The full InChI is InChI=1S/C22H35NO3/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/h13-19H,4-12H2,1-3H3,(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]cyclohexanecarboxamide?
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]cyclohexanecarboxamide has a molecular weight of 361.53 g/mol, XLogP of 4.08, 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]cyclohexanecarboxamide is sourced from PubChem (CID 51138192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).