(3aS,4S,9S,9aR,9bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-hydroxy-2,2-dimethyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one

C28H37NO5Si — CID 102150863

IUPAC(3aS,4S,9S,9aR,9bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-hydroxy-2,2-dimethyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H]1[C@@H](O)CCC(=O)N1[C@H]2CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C28H37NO5Si/c1-27(2,3)35(19-12-8-6-9-13-19,20-14-10-7-11-15-20)32-18-21-25-26(34-28(4,5)33-25)24-22(30)16-17-23(31)29(21)24/h6-15,21-22,24-26,30H,16-18H2,1-5H3/t21-,22-,24+,25-,26+/m0/s1
InChIKeyARUIOQDSKYUQAO-KRWKQCLOSA-N
MW495.69 g/mol
LogP2.82
Rot. Bonds5

About (3aS,4S,9S,9aR,9bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-hydroxy-2,2-dimethyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one

(3aS,4S,9S,9aR,9bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-hydroxy-2,2-dimethyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one (PubChem CID 102150863) has the molecular formula C28H37NO5Si and a molecular weight of 495.69 g/mol. Its IUPAC name is (3aS,4S,9S,9aR,9bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-hydroxy-2,2-dimethyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one.

Molecular Properties

Compound Name(3aS,4S,9S,9aR,9bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-hydroxy-2,2-dimethyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one
PubChem CID102150863
Molecular FormulaC28H37NO5Si
Molecular Weight495.69 g/mol
Exact Mass495.24
IUPAC Name(3aS,4S,9S,9aR,9bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-hydroxy-2,2-dimethyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H]1[C@@H](O)CCC(=O)N1[C@H]2CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C28H37NO5Si/c1-27(2,3)35(19-12-8-6-9-13-19,20-14-10-7-11-15-20)32-18-21-25-26(34-28(4,5)33-25)24-22(30)16-17-23(31)29(21)24/h6-15,21-22,24-26,30H,16-18H2,1-5H3/t21-,22-,24+,25-,26+/m0/s1
InChIKeyARUIOQDSKYUQAO-KRWKQCLOSA-N
XLogP2.82
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.69
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aS,4S,9S,9aR,9bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-hydroxy-2,2-dimethyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one with MolForge

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Related Compounds

(3aR,7S,9R,9aS,9bS)-7-benzyl-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one
CID 59100013
(3aR,7S,9R,9aS,9bS)-7-benzyl-9-[tert-butyl(dimethyl)silyl]oxyspiro[4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizine-2,1'-cyclohexane]-6-one
CID 59100029
(3aR,7R,9R,9aS,9bS)-7-benzyl-9-[tert-butyl(dimethyl)silyl]oxyspiro[4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizine-2,1'-cyclohexane]-6-one
CID 59100032
(3aR,7R,9R,9aS,9bS)-7-benzyl-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one
CID 59100084
(3S,6R,7R,8R,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,7,8-trihydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 10503962
(3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 11037515
(3aR,9S,9aR,9bS)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one
CID 11059672
(3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 11452996
(3S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 71546108
(3aS,4S,9R,9aR,9bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-hydroxy-2,2-dimethyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one
CID 102150862

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,9S,9aR,9bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-hydroxy-2,2-dimethyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one?
The IUPAC name of (3aS,4S,9S,9aR,9bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-hydroxy-2,2-dimethyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one (CID 102150863) is (3aS,4S,9S,9aR,9bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-hydroxy-2,2-dimethyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one.
What is the SMILES notation for (3aS,4S,9S,9aR,9bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-hydroxy-2,2-dimethyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one?
The canonical SMILES for (3aS,4S,9S,9aR,9bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-hydroxy-2,2-dimethyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one is CC1(C)O[C@@H]2[C@H](O1)[C@H]1[C@@H](O)CCC(=O)N1[C@H]2CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (3aS,4S,9S,9aR,9bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-hydroxy-2,2-dimethyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one?
The InChIKey is ARUIOQDSKYUQAO-KRWKQCLOSA-N. The full InChI is InChI=1S/C28H37NO5Si/c1-27(2,3)35(19-12-8-6-9-13-19,20-14-10-7-11-15-20)32-18-21-25-26(34-28(4,5)33-25)24-22(30)16-17-23(31)29(21)24/h6-15,21-22,24-26,30H,16-18H2,1-5H3/t21-,22-,24+,25-,26+/m0/s1.
What are the key properties of (3aS,4S,9S,9aR,9bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-hydroxy-2,2-dimethyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one?
(3aS,4S,9S,9aR,9bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-hydroxy-2,2-dimethyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one has a molecular weight of 495.69 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,9S,9aR,9bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-hydroxy-2,2-dimethyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one is sourced from PubChem (CID 102150863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).