(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

C25H33NO5Si — CID 10503962

IUPAC(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
SMILESCC(C)(C)[Si](OC[C@@H]1CC[C@H]2[C@@H](O)[C@@H](O)[C@@H](O)C(=O)N12)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H33NO5Si/c1-25(2,3)32(18-10-6-4-7-11-18,19-12-8-5-9-13-19)31-16-17-14-15-20-21(27)22(28)23(29)24(30)26(17)20/h4-13,17,20-23,27-29H,14-16H2,1-3H3/t17-,20-,21+,22+,23+/m0/s1
InChIKeyKKELLSIECOEXKT-AZCFJWIISA-N
MW455.63 g/mol
LogP1.02
Rot. Bonds5

About (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

(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 (PubChem CID 10503962) has the molecular formula C25H33NO5Si and a molecular weight of 455.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10503962
Molecular FormulaC25H33NO5Si
Molecular Weight455.63 g/mol
Exact Mass455.21
IUPAC Name(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
SMILESCC(C)(C)[Si](OC[C@@H]1CC[C@H]2[C@@H](O)[C@@H](O)[C@@H](O)C(=O)N12)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H33NO5Si/c1-25(2,3)32(18-10-6-4-7-11-18,19-12-8-5-9-13-19)31-16-17-14-15-20-21(27)22(28)23(29)24(30)26(17)20/h4-13,17,20-23,27-29H,14-16H2,1-3H3/t17-,20-,21+,22+,23+/m0/s1
InChIKeyKKELLSIECOEXKT-AZCFJWIISA-N
XLogP1.02
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.63
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(3S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 10650066
(3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 11037515
(1aS,5S,7aS,7bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5,6,7,7a,7b-hexahydro-1aH-oxireno[2,3-g]indolizin-3-one
CID 11048098
(3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methoxy-6-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 11293917
(3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 11452996
tert-butyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2R,3S,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]pyrrolidine-1-carboxylate
CID 11800911
(3S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 71546108
tert-butyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2R,3R,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]pyrrolidine-1-carboxylate
CID 100970004
(1R,3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-ethyl-8-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 101199428
(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
(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
(3S,8aS)-3-[[tert-butyl(diphenyl)silyl]methyl]-8-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 102491473

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)[Si](OC[C@@H]1CC[C@H]2[C@@H](O)[C@@H](O)[C@@H](O)C(=O)N12)(c1ccccc1)c1ccccc1.
What is the InChIKey of (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?
The InChIKey is KKELLSIECOEXKT-AZCFJWIISA-N. The full InChI is InChI=1S/C25H33NO5Si/c1-25(2,3)32(18-10-6-4-7-11-18,19-12-8-5-9-13-19)31-16-17-14-15-20-21(27)22(28)23(29)24(30)26(17)20/h4-13,17,20-23,27-29H,14-16H2,1-3H3/t17-,20-,21+,22+,23+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 455.63 g/mol, XLogP of 1.02, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10503962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).