1-[(2R,3aR,4R,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(oxan-4-yl)ethanone

C23H33NO4 — CID 110153679

IUPAC1-[(2R,3aR,4R,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(oxan-4-yl)ethanone
SMILESC[C@@]12C[C@H](c3ccccc3)N(C(=O)CC3CCOCC3)[C@@H]1CCC[C@@H](O)[C@@H]2O
InChIInChI=1S/C23H33NO4/c1-23-15-18(17-6-3-2-4-7-17)24(20(23)9-5-8-19(25)22(23)27)21(26)14-16-10-12-28-13-11-16/h2-4,6-7,16,18-20,22,25,27H,5,8-15H2,1H3/t18-,19-,20-,22+,23-/m1/s1
InChIKeySZUAMXXXCNRFND-VOUHSTLWSA-N
MW387.52 g/mol
LogP3.06
Rot. Bonds3

About 1-[(2R,3aR,4R,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(oxan-4-yl)ethanone

1-[(2R,3aR,4R,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(oxan-4-yl)ethanone (PubChem CID 110153679) has the molecular formula C23H33NO4 and a molecular weight of 387.52 g/mol. Its IUPAC name is 1-[(2R,3aR,4R,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(oxan-4-yl)ethanone.

Molecular Properties

Compound Name1-[(2R,3aR,4R,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(oxan-4-yl)ethanone
PubChem CID110153679
Molecular FormulaC23H33NO4
Molecular Weight387.52 g/mol
Exact Mass387.24
IUPAC Name1-[(2R,3aR,4R,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(oxan-4-yl)ethanone
SMILESC[C@@]12C[C@H](c3ccccc3)N(C(=O)CC3CCOCC3)[C@@H]1CCC[C@@H](O)[C@@H]2O
InChIInChI=1S/C23H33NO4/c1-23-15-18(17-6-3-2-4-7-17)24(20(23)9-5-8-19(25)22(23)27)21(26)14-16-10-12-28-13-11-16/h2-4,6-7,16,18-20,22,25,27H,5,8-15H2,1H3/t18-,19-,20-,22+,23-/m1/s1
InChIKeySZUAMXXXCNRFND-VOUHSTLWSA-N
XLogP3.06
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(2R,3aR,4R,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(oxan-4-yl)ethanone with MolForge

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Related Compounds

1-[(2R,3aR,4R,5S,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(oxan-4-yl)ethanone
CID 110153677
1-[(2R,3aR,4R,5S,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(2-fluorophenyl)ethanone
CID 110153452
1-[(2R,3aR,4R,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(1-hydroxycyclohexyl)ethanone
CID 110153592
[(2R,3aR,4R,5S,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-(4,4-difluorocyclohexyl)methanone
CID 110153648
[(2R,3aR,4S,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-(2-methylpyrimidin-4-yl)methanone
CID 155900636
[(2R,3aR,4R,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 110153513
[(2R,3aR,4R,5S,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-[4-(3-aminopropoxy)phenyl]methanone
CID 155984242
1-(3-methyl-6-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-2-(oxan-4-yl)ethanone
CID 110117544
(3S,4R)-4-hydroxy-9-[2-(oxan-4-yl)acetyl]-3-phenyl-2,9-diazaspiro[5.5]undecan-1-one
CID 110160685
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(oxan-4-yl)ethanone
CID 120743012
1-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(oxan-4-yl)ethanone;hydrochloride
CID 171710214
1-[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(oxan-4-yl)ethanone
CID 166613701

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3aR,4R,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(oxan-4-yl)ethanone?
The IUPAC name of 1-[(2R,3aR,4R,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(oxan-4-yl)ethanone (CID 110153679) is 1-[(2R,3aR,4R,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(oxan-4-yl)ethanone.
What is the SMILES notation for 1-[(2R,3aR,4R,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(oxan-4-yl)ethanone?
The canonical SMILES for 1-[(2R,3aR,4R,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(oxan-4-yl)ethanone is C[C@@]12C[C@H](c3ccccc3)N(C(=O)CC3CCOCC3)[C@@H]1CCC[C@@H](O)[C@@H]2O.
What is the InChIKey of 1-[(2R,3aR,4R,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(oxan-4-yl)ethanone?
The InChIKey is SZUAMXXXCNRFND-VOUHSTLWSA-N. The full InChI is InChI=1S/C23H33NO4/c1-23-15-18(17-6-3-2-4-7-17)24(20(23)9-5-8-19(25)22(23)27)21(26)14-16-10-12-28-13-11-16/h2-4,6-7,16,18-20,22,25,27H,5,8-15H2,1H3/t18-,19-,20-,22+,23-/m1/s1.
What are the key properties of 1-[(2R,3aR,4R,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(oxan-4-yl)ethanone?
1-[(2R,3aR,4R,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(oxan-4-yl)ethanone has a molecular weight of 387.52 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3aR,4R,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(oxan-4-yl)ethanone is sourced from PubChem (CID 110153679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).