(3aR,7aR)-2-[(2S)-2-hydroxy-2-phenylacetyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one

C28H27NO3 — CID 22843232

IUPAC(3aR,7aR)-2-[(2S)-2-hydroxy-2-phenylacetyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one
SMILESO=C1CCC(c2ccccc2)(c2ccccc2)[C@@H]2CN(C(=O)[C@@H](O)c3ccccc3)C[C@H]12
InChIInChI=1S/C28H27NO3/c30-25-16-17-28(21-12-6-2-7-13-21,22-14-8-3-9-15-22)24-19-29(18-23(24)25)27(32)26(31)20-10-4-1-5-11-20/h1-15,23-24,26,31H,16-19H2/t23-,24+,26-/m0/s1
InChIKeyZRMYFEZMWQHCKF-GSLIJJQTSA-N
MW425.53 g/mol
LogP4.14
Rot. Bonds4

About (3aR,7aR)-2-[(2S)-2-hydroxy-2-phenylacetyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one

(3aR,7aR)-2-[(2S)-2-hydroxy-2-phenylacetyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one (PubChem CID 22843232) has the molecular formula C28H27NO3 and a molecular weight of 425.53 g/mol. Its IUPAC name is (3aR,7aR)-2-[(2S)-2-hydroxy-2-phenylacetyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one.

Molecular Properties

Compound Name(3aR,7aR)-2-[(2S)-2-hydroxy-2-phenylacetyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one
PubChem CID22843232
Molecular FormulaC28H27NO3
Molecular Weight425.53 g/mol
Exact Mass425.20
IUPAC Name(3aR,7aR)-2-[(2S)-2-hydroxy-2-phenylacetyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one
SMILESO=C1CCC(c2ccccc2)(c2ccccc2)[C@@H]2CN(C(=O)[C@@H](O)c3ccccc3)C[C@H]12
InChIInChI=1S/C28H27NO3/c30-25-16-17-28(21-12-6-2-7-13-21,22-14-8-3-9-15-22)24-19-29(18-23(24)25)27(32)26(31)20-10-4-1-5-11-20/h1-15,23-24,26,31H,16-19H2/t23-,24+,26-/m0/s1
InChIKeyZRMYFEZMWQHCKF-GSLIJJQTSA-N
XLogP4.14
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5s,8S)-2-((R)-3-Hydroxy-3-phenylpropyl)-8-(o-tolyl)-2-azaspiro[4.5]decan-1-one
CID 70679663
(5s,8S)-2-((R)-3-Hydroxy-3-phenylpropyl)-8-phenyl-2-azaspiro[4.5]decan-1-one
CID 70679660
2-[1-(cyclohexylmethyl)-2,5-dioxo-3-phenyl-3-pyrrolidinyl]-N-(2-hydroxy-2-phenylethyl)-N-methylacetamide
CID 45179102
2-(2-Hydroxy-2-phenylethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 45850641
(3aR,7R,7aR)-2-{{3-[N-(2-hydroxyethyl)-N-methylamino]-2-propoxy}phenylacetyl}-4,4-diphenyl-7-fluoroperhydroisoindole
CID 22856109
(2S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-2,3-diphenylpropanamide
CID 134917991
2-[2-(4-Fluorophenyl)-2-hydroxyethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 42938173
2-[2-(2-Fluorophenyl)-2-hydroxyethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 45809533
2-[2-(3-Fluorophenyl)-2-hydroxyethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 47053159
(3aR,7aS)-2-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 51514941
(3aR,7aS)-2-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 51514942
(3aR,7aS)-2-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98450539

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[(2S)-2-hydroxy-2-phenylacetyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one?
The IUPAC name of (3aR,7aR)-2-[(2S)-2-hydroxy-2-phenylacetyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one (CID 22843232) is (3aR,7aR)-2-[(2S)-2-hydroxy-2-phenylacetyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one.
What is the SMILES notation for (3aR,7aR)-2-[(2S)-2-hydroxy-2-phenylacetyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one?
The canonical SMILES for (3aR,7aR)-2-[(2S)-2-hydroxy-2-phenylacetyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one is O=C1CCC(c2ccccc2)(c2ccccc2)[C@@H]2CN(C(=O)[C@@H](O)c3ccccc3)C[C@H]12.
What is the InChIKey of (3aR,7aR)-2-[(2S)-2-hydroxy-2-phenylacetyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one?
The InChIKey is ZRMYFEZMWQHCKF-GSLIJJQTSA-N. The full InChI is InChI=1S/C28H27NO3/c30-25-16-17-28(21-12-6-2-7-13-21,22-14-8-3-9-15-22)24-19-29(18-23(24)25)27(32)26(31)20-10-4-1-5-11-20/h1-15,23-24,26,31H,16-19H2/t23-,24+,26-/m0/s1.
What are the key properties of (3aR,7aR)-2-[(2S)-2-hydroxy-2-phenylacetyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one?
(3aR,7aR)-2-[(2S)-2-hydroxy-2-phenylacetyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one has a molecular weight of 425.53 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[(2S)-2-hydroxy-2-phenylacetyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one is sourced from PubChem (CID 22843232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).