[(1S,2R,6R,7S,8aS)-7-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]methyl acetate

C26H41NO6Si — CID 23247567

IUPAC[(1S,2R,6R,7S,8aS)-7-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]methyl acetate
SMILESCC(=O)OC[C@H]1CN2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](OCc3ccccc3)[C@@H]2C[C@@H]1OC(C)=O
InChIInChI=1S/C26H41NO6Si/c1-18(28)30-17-21-14-27-15-24(33-34(6,7)26(3,4)5)25(22(27)13-23(21)32-19(2)29)31-16-20-11-9-8-10-12-20/h8-12,21-25H,13-17H2,1-7H3/t21-,22+,23+,24-,25+/m1/s1
InChIKeyRROMZSVQMBGKCD-MQZWXTIWSA-N
MW491.70 g/mol
LogP4.16
Rot. Bonds8

About [(1S,2R,6R,7S,8aS)-7-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]methyl acetate

[(1S,2R,6R,7S,8aS)-7-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]methyl acetate (PubChem CID 23247567) has the molecular formula C26H41NO6Si and a molecular weight of 491.70 g/mol. Its IUPAC name is [(1S,2R,6R,7S,8aS)-7-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,2R,6R,7S,8aS)-7-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]methyl acetate
PubChem CID23247567
Molecular FormulaC26H41NO6Si
Molecular Weight491.70 g/mol
Exact Mass491.27
IUPAC Name[(1S,2R,6R,7S,8aS)-7-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]methyl acetate
SMILESCC(=O)OC[C@H]1CN2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](OCc3ccccc3)[C@@H]2C[C@@H]1OC(C)=O
InChIInChI=1S/C26H41NO6Si/c1-18(28)30-17-21-14-27-15-24(33-34(6,7)26(3,4)5)25(22(27)13-23(21)32-19(2)29)31-16-20-11-9-8-10-12-20/h8-12,21-25H,13-17H2,1-7H3/t21-,22+,23+,24-,25+/m1/s1
InChIKeyRROMZSVQMBGKCD-MQZWXTIWSA-N
XLogP4.16
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.70
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,2R,6R,7S,8aS)-7-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]methyl acetate with MolForge

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Related Compounds

Carbonic acid, phenylmethyl 1,7,8-tris(acetyloxy)octahydro-6-indolizinyl ester, 1S-(1alpha,6beta,7alpha,8beta,8abeta)-
CID 10895628
1,7,8-Indolizinetriol, octahydro-6-(phenylmethoxy)-, triacetate (ester), 1S-(1alpha,6beta,7alpha,8beta,8abeta)-
CID 11101549
[(6E,7R,8R,8aS)-8-methyl-6-[(2R)-2-methylhexylidene]-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-yl]oxy-triethylsilane
CID 11027109
(1R,2R,6S,9R,11R)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-11-(phenylmethoxymethyl)-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecan-4-one
CID 24767489
benzyl (3aR,4R,7R,7aS)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 134877439
benzyl (3aR,4R,6R,7S,7aS)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-6-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 134923928
tert-butyl-[[(4S,6S)-6-[(2R,4R)-4-[(4S,5S)-3,4-dimethyl-5-phenyl-1,3-oxazolidin-2-yl]pentan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methoxy]-dimethylsilane
CID 135012008
3alpha-Acetoxy-2alpha-acetoxybenzyltropan-6beta-ol
CID 175665197
(5R,6R,7R,8S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-7,8-bis(phenylmethoxymethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 101386811
[(3aR,8S,8aR,9R,9aR)-2,2-dimethyl-8-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-3a,4,6,7,8,8a,9,9a-octahydro-[1,3]dioxolo[4,5-f]indolizin-9-yl]oxy-tri(propan-2-yl)silane
CID 101419344
[(3aR,6S,7R,7aR)-7-acetyloxy-4-hexyl-3-hydroxy-2-phenyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl] acetate
CID 57199314
(3S,4aR,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazin-1-one
CID 70209968

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,6R,7S,8aS)-7-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]methyl acetate?
The IUPAC name of [(1S,2R,6R,7S,8aS)-7-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]methyl acetate (CID 23247567) is [(1S,2R,6R,7S,8aS)-7-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]methyl acetate.
What is the SMILES notation for [(1S,2R,6R,7S,8aS)-7-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]methyl acetate?
The canonical SMILES for [(1S,2R,6R,7S,8aS)-7-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]methyl acetate is CC(=O)OC[C@H]1CN2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](OCc3ccccc3)[C@@H]2C[C@@H]1OC(C)=O.
What is the InChIKey of [(1S,2R,6R,7S,8aS)-7-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]methyl acetate?
The InChIKey is RROMZSVQMBGKCD-MQZWXTIWSA-N. The full InChI is InChI=1S/C26H41NO6Si/c1-18(28)30-17-21-14-27-15-24(33-34(6,7)26(3,4)5)25(22(27)13-23(21)32-19(2)29)31-16-20-11-9-8-10-12-20/h8-12,21-25H,13-17H2,1-7H3/t21-,22+,23+,24-,25+/m1/s1.
What are the key properties of [(1S,2R,6R,7S,8aS)-7-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]methyl acetate?
[(1S,2R,6R,7S,8aS)-7-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]methyl acetate has a molecular weight of 491.70 g/mol, XLogP of 4.16, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,6R,7S,8aS)-7-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]methyl acetate is sourced from PubChem (CID 23247567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).