(3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-hydroxy-2,3,8,8a-tetrahydro-1H-indolizin-5-one

C25H31NO3Si — CID 11112628

IUPAC(3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-hydroxy-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESCC(C)(C)[Si](OC[C@@H]1CC[C@H]2[C@@H](O)C=CC(=O)N12)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H31NO3Si/c1-25(2,3)30(20-10-6-4-7-11-20,21-12-8-5-9-13-21)29-18-19-14-15-22-23(27)16-17-24(28)26(19)22/h4-13,16-17,19,22-23,27H,14-15,18H2,1-3H3/t19-,22-,23-/m0/s1
InChIKeyJTAABOCQCLOEOS-VJBMBRPKSA-N
MW421.61 g/mol
LogP2.85
Rot. Bonds5

About (3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-hydroxy-2,3,8,8a-tetrahydro-1H-indolizin-5-one

(3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-hydroxy-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 11112628) has the molecular formula C25H31NO3Si and a molecular weight of 421.61 g/mol. Its IUPAC name is (3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-hydroxy-2,3,8,8a-tetrahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-hydroxy-2,3,8,8a-tetrahydro-1H-indolizin-5-one
PubChem CID11112628
Molecular FormulaC25H31NO3Si
Molecular Weight421.61 g/mol
Exact Mass421.21
IUPAC Name(3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-hydroxy-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESCC(C)(C)[Si](OC[C@@H]1CC[C@H]2[C@@H](O)C=CC(=O)N12)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H31NO3Si/c1-25(2,3)30(20-10-6-4-7-11-20,21-12-8-5-9-13-21)29-18-19-14-15-22-23(27)16-17-24(28)26(19)22/h4-13,16-17,19,22-23,27H,14-15,18H2,1-3H3/t19-,22-,23-/m0/s1
InChIKeyJTAABOCQCLOEOS-VJBMBRPKSA-N
XLogP2.85
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.61
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxypyrrolidine-1-carboxylic acid
CID 175419157
2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-oxopyrrolidine-1-carboxylic acid
CID 22169739
(2S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxypyrrolidine-1-carboxylic acid
CID 141362787
(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutan-1-ol
CID 174251063
2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutan-1-ol
CID 74035630
(3S,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydroxypyrrolidin-2-one
CID 10667817
tert-butyl-[[(2S)-5-methoxy-6-oxa-1-azabicyclo[3.1.0]hexan-2-yl]methoxy]-diphenylsilane
CID 177426805
tert-butyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-prop-2-enylpyrrolidine-1-carboxylate
CID 101384187
tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-oxopyrrolidine-1-carboxylate
CID 11762195
2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutan-1-one
CID 14862243
tert-butyl (2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxypyrrolidine-1-carboxylate
CID 10719141
[(8R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol
CID 167381124

Frequently Asked Questions

What is the IUPAC name of (3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-hydroxy-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The IUPAC name of (3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-hydroxy-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 11112628) is (3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-hydroxy-2,3,8,8a-tetrahydro-1H-indolizin-5-one.
What is the SMILES notation for (3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-hydroxy-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The canonical SMILES for (3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-hydroxy-2,3,8,8a-tetrahydro-1H-indolizin-5-one is CC(C)(C)[Si](OC[C@@H]1CC[C@H]2[C@@H](O)C=CC(=O)N12)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-hydroxy-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The InChIKey is JTAABOCQCLOEOS-VJBMBRPKSA-N. The full InChI is InChI=1S/C25H31NO3Si/c1-25(2,3)30(20-10-6-4-7-11-20,21-12-8-5-9-13-21)29-18-19-14-15-22-23(27)16-17-24(28)26(19)22/h4-13,16-17,19,22-23,27H,14-15,18H2,1-3H3/t19-,22-,23-/m0/s1.
What are the key properties of (3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-hydroxy-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
(3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-hydroxy-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 421.61 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-hydroxy-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 11112628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).