(3aR,6S,6aS)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-6-hydroxyspiro[6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4-one

C24H37NO5Si — CID 14355170

IUPAC(3aR,6S,6aS)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-6-hydroxyspiro[6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4-one
SMILESCC(C)(C)[Si](C)(C)OC[C@@H](c1ccccc1)N1C(=O)[C@@H]2OC3(CCCCC3)O[C@@H]2[C@@H]1O
InChIInChI=1S/C24H37NO5Si/c1-23(2,3)31(4,5)28-16-18(17-12-8-6-9-13-17)25-21(26)19-20(22(25)27)30-24(29-19)14-10-7-11-15-24/h6,8-9,12-13,18-21,26H,7,10-11,14-16H2,1-5H3/t18-,19-,20+,21-/m0/s1
InChIKeyPRNASAURKVCMES-BURNTYAHSA-N
MW447.65 g/mol
LogP4.35
Rot. Bonds5

About (3aR,6S,6aS)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-6-hydroxyspiro[6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4-one

(3aR,6S,6aS)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-6-hydroxyspiro[6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4-one (PubChem CID 14355170) has the molecular formula C24H37NO5Si and a molecular weight of 447.65 g/mol. Its IUPAC name is (3aR,6S,6aS)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-6-hydroxyspiro[6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name(3aR,6S,6aS)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-6-hydroxyspiro[6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4-one
PubChem CID14355170
Molecular FormulaC24H37NO5Si
Molecular Weight447.65 g/mol
Exact Mass447.24
IUPAC Name(3aR,6S,6aS)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-6-hydroxyspiro[6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4-one
SMILESCC(C)(C)[Si](C)(C)OC[C@@H](c1ccccc1)N1C(=O)[C@@H]2OC3(CCCCC3)O[C@@H]2[C@@H]1O
InChIInChI=1S/C24H37NO5Si/c1-23(2,3)31(4,5)28-16-18(17-12-8-6-9-13-17)25-21(26)19-20(22(25)27)30-24(29-19)14-10-7-11-15-24/h6,8-9,12-13,18-21,26H,7,10-11,14-16H2,1-5H3/t18-,19-,20+,21-/m0/s1
InChIKeyPRNASAURKVCMES-BURNTYAHSA-N
XLogP4.35
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.65
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(3aS,4R,6aR)-4-hydroxy-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4-(trifluoromethyl)-3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrol-6-one
CID 168331637
(3aS,6S,6aR)-5-benzyl-6-hydroxyspiro[6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4-one
CID 14706777
(3aR,6aS)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]spiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione
CID 14355164
(3aR,6aS)-5-[(1R)-2-hydroxy-1-phenylethyl]spiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione
CID 14355166
(3aS,6R,6aR)-6-hydroxy-5-[(1R)-2-hydroxy-1-phenylethyl]spiro[6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4-one
CID 14355175
methyl (4R,5R)-5-[benzyl-[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 10502597
methyl (4R,5R)-5-[benzyl-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 10622398
(3aS,6R,6aR)-5-benzyl-6-hydroxyspiro[6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4-one
CID 14706776
5-benzyl-6-hydroxyspiro[6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4-one
CID 3487697
(4R,5R)-2,2-dimethyl-5-(2-phenylpyrrolidine-1-carbonyl)-1,3-dioxolane-4-carboxylic acid
CID 57984187
(4R,5R)-2,2-dimethyl-5-[(2S)-2-phenylpyrrolidine-1-carbonyl]-1,3-dioxolane-4-carboxylic acid
CID 57984344
(4R,5R)-2,2-dimethyl-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]-1,3-dioxolane-4-carboxylic acid
CID 57985182

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aS)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-6-hydroxyspiro[6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4-one?
The IUPAC name of (3aR,6S,6aS)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-6-hydroxyspiro[6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4-one (CID 14355170) is (3aR,6S,6aS)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-6-hydroxyspiro[6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4-one.
What is the SMILES notation for (3aR,6S,6aS)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-6-hydroxyspiro[6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4-one?
The canonical SMILES for (3aR,6S,6aS)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-6-hydroxyspiro[6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4-one is CC(C)(C)[Si](C)(C)OC[C@@H](c1ccccc1)N1C(=O)[C@@H]2OC3(CCCCC3)O[C@@H]2[C@@H]1O.
What is the InChIKey of (3aR,6S,6aS)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-6-hydroxyspiro[6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4-one?
The InChIKey is PRNASAURKVCMES-BURNTYAHSA-N. The full InChI is InChI=1S/C24H37NO5Si/c1-23(2,3)31(4,5)28-16-18(17-12-8-6-9-13-17)25-21(26)19-20(22(25)27)30-24(29-19)14-10-7-11-15-24/h6,8-9,12-13,18-21,26H,7,10-11,14-16H2,1-5H3/t18-,19-,20+,21-/m0/s1.
What are the key properties of (3aR,6S,6aS)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-6-hydroxyspiro[6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4-one?
(3aR,6S,6aS)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-6-hydroxyspiro[6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4-one has a molecular weight of 447.65 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aS)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-6-hydroxyspiro[6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4-one is sourced from PubChem (CID 14355170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).