(3aR,4S,9R,9aR,9bS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-hydroxyspiro[4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizine-2,1'-cyclohexane]-6-one

C21H37NO5Si — CID 12038844

IUPAC(3aR,4S,9R,9aR,9bS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-hydroxyspiro[4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizine-2,1'-cyclohexane]-6-one
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1[C@H]2OC3(CCCCC3)O[C@H]2[C@H]2[C@H](O)CCC(=O)N21
InChIInChI=1S/C21H37NO5Si/c1-20(2,3)28(4,5)25-13-14-18-19(17-15(23)9-10-16(24)22(14)17)27-21(26-18)11-7-6-8-12-21/h14-15,17-19,23H,6-13H2,1-5H3/t14-,15+,17+,18+,19-/m0/s1
InChIKeyOCXFOUMNHLMTHC-KFXXHRTLSA-N
MW411.62 g/mol
LogP3.19
Rot. Bonds3

About (3aR,4S,9R,9aR,9bS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-hydroxyspiro[4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizine-2,1'-cyclohexane]-6-one

(3aR,4S,9R,9aR,9bS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-hydroxyspiro[4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizine-2,1'-cyclohexane]-6-one (PubChem CID 12038844) has the molecular formula C21H37NO5Si and a molecular weight of 411.62 g/mol. Its IUPAC name is (3aR,4S,9R,9aR,9bS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-hydroxyspiro[4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizine-2,1'-cyclohexane]-6-one.

Molecular Properties

Compound Name(3aR,4S,9R,9aR,9bS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-hydroxyspiro[4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizine-2,1'-cyclohexane]-6-one
PubChem CID12038844
Molecular FormulaC21H37NO5Si
Molecular Weight411.62 g/mol
Exact Mass411.24
IUPAC Name(3aR,4S,9R,9aR,9bS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-hydroxyspiro[4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizine-2,1'-cyclohexane]-6-one
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1[C@H]2OC3(CCCCC3)O[C@H]2[C@H]2[C@H](O)CCC(=O)N21
InChIInChI=1S/C21H37NO5Si/c1-20(2,3)28(4,5)25-13-14-18-19(17-15(23)9-10-16(24)22(14)17)27-21(26-18)11-7-6-8-12-21/h14-15,17-19,23H,6-13H2,1-5H3/t14-,15+,17+,18+,19-/m0/s1
InChIKeyOCXFOUMNHLMTHC-KFXXHRTLSA-N
XLogP3.19
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.62
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,4S,9R,9aR,9bS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-hydroxyspiro[4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizine-2,1'-cyclohexane]-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9R,9aR,9bS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-hydroxyspiro[4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizine-2,1'-cyclohexane]-6-one?
The IUPAC name of (3aR,4S,9R,9aR,9bS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-hydroxyspiro[4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizine-2,1'-cyclohexane]-6-one (CID 12038844) is (3aR,4S,9R,9aR,9bS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-hydroxyspiro[4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizine-2,1'-cyclohexane]-6-one.
What is the SMILES notation for (3aR,4S,9R,9aR,9bS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-hydroxyspiro[4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizine-2,1'-cyclohexane]-6-one?
The canonical SMILES for (3aR,4S,9R,9aR,9bS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-hydroxyspiro[4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizine-2,1'-cyclohexane]-6-one is CC(C)(C)[Si](C)(C)OC[C@H]1[C@H]2OC3(CCCCC3)O[C@H]2[C@H]2[C@H](O)CCC(=O)N21.
What is the InChIKey of (3aR,4S,9R,9aR,9bS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-hydroxyspiro[4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizine-2,1'-cyclohexane]-6-one?
The InChIKey is OCXFOUMNHLMTHC-KFXXHRTLSA-N. The full InChI is InChI=1S/C21H37NO5Si/c1-20(2,3)28(4,5)25-13-14-18-19(17-15(23)9-10-16(24)22(14)17)27-21(26-18)11-7-6-8-12-21/h14-15,17-19,23H,6-13H2,1-5H3/t14-,15+,17+,18+,19-/m0/s1.
What are the key properties of (3aR,4S,9R,9aR,9bS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-hydroxyspiro[4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizine-2,1'-cyclohexane]-6-one?
(3aR,4S,9R,9aR,9bS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-hydroxyspiro[4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizine-2,1'-cyclohexane]-6-one has a molecular weight of 411.62 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,9R,9aR,9bS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-hydroxyspiro[4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizine-2,1'-cyclohexane]-6-one is sourced from PubChem (CID 12038844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).