[(2'S,6S,9aR)-2'-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[1,2,3,4,7,8,9,9a-octahydroquinolizine-6,1'-cyclopentane]-3-yl]methanol

C31H45NO2Si — CID 10174343

IUPAC[(2'S,6S,9aR)-2'-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[1,2,3,4,7,8,9,9a-octahydroquinolizine-6,1'-cyclopentane]-3-yl]methanol
SMILESCC(C)(C)[Si](OC[C@H]1CCC[C@]12CCC[C@@H]1CCC(CO)CN12)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H45NO2Si/c1-30(2,3)35(28-14-6-4-7-15-28,29-16-8-5-9-17-29)34-24-26-12-10-20-31(26)21-11-13-27-19-18-25(23-33)22-32(27)31/h4-9,14-17,25-27,33H,10-13,18-24H2,1-3H3/t25?,26-,27-,31+/m1/s1
InChIKeyBBQDINFGZWRDGU-RVXAHLEHSA-N
MW491.79 g/mol
LogP5.36
Rot. Bonds6

About [(2'S,6S,9aR)-2'-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[1,2,3,4,7,8,9,9a-octahydroquinolizine-6,1'-cyclopentane]-3-yl]methanol

[(2'S,6S,9aR)-2'-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[1,2,3,4,7,8,9,9a-octahydroquinolizine-6,1'-cyclopentane]-3-yl]methanol (PubChem CID 10174343) has the molecular formula C31H45NO2Si and a molecular weight of 491.79 g/mol. Its IUPAC name is [(2'S,6S,9aR)-2'-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[1,2,3,4,7,8,9,9a-octahydroquinolizine-6,1'-cyclopentane]-3-yl]methanol.

Molecular Properties

Compound Name[(2'S,6S,9aR)-2'-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[1,2,3,4,7,8,9,9a-octahydroquinolizine-6,1'-cyclopentane]-3-yl]methanol
PubChem CID10174343
Molecular FormulaC31H45NO2Si
Molecular Weight491.79 g/mol
Exact Mass491.32
IUPAC Name[(2'S,6S,9aR)-2'-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[1,2,3,4,7,8,9,9a-octahydroquinolizine-6,1'-cyclopentane]-3-yl]methanol
SMILESCC(C)(C)[Si](OC[C@H]1CCC[C@]12CCC[C@@H]1CCC(CO)CN12)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H45NO2Si/c1-30(2,3)35(28-14-6-4-7-15-28,29-16-8-5-9-17-29)34-24-26-12-10-20-31(26)21-11-13-27-19-18-25(23-33)22-32(27)31/h4-9,14-17,25-27,33H,10-13,18-24H2,1-3H3/t25?,26-,27-,31+/m1/s1
InChIKeyBBQDINFGZWRDGU-RVXAHLEHSA-N
XLogP5.36
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.79
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2'S,6S,9aR)-2'-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[1,2,3,4,7,8,9,9a-octahydroquinolizine-6,1'-cyclopentane]-3-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2'S,6S,9aR)-2'-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[1,2,3,4,7,8,9,9a-octahydroquinolizine-6,1'-cyclopentane]-3-yl]methanol?
The IUPAC name of [(2'S,6S,9aR)-2'-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[1,2,3,4,7,8,9,9a-octahydroquinolizine-6,1'-cyclopentane]-3-yl]methanol (CID 10174343) is [(2'S,6S,9aR)-2'-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[1,2,3,4,7,8,9,9a-octahydroquinolizine-6,1'-cyclopentane]-3-yl]methanol.
What is the SMILES notation for [(2'S,6S,9aR)-2'-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[1,2,3,4,7,8,9,9a-octahydroquinolizine-6,1'-cyclopentane]-3-yl]methanol?
The canonical SMILES for [(2'S,6S,9aR)-2'-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[1,2,3,4,7,8,9,9a-octahydroquinolizine-6,1'-cyclopentane]-3-yl]methanol is CC(C)(C)[Si](OC[C@H]1CCC[C@]12CCC[C@@H]1CCC(CO)CN12)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2'S,6S,9aR)-2'-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[1,2,3,4,7,8,9,9a-octahydroquinolizine-6,1'-cyclopentane]-3-yl]methanol?
The InChIKey is BBQDINFGZWRDGU-RVXAHLEHSA-N. The full InChI is InChI=1S/C31H45NO2Si/c1-30(2,3)35(28-14-6-4-7-15-28,29-16-8-5-9-17-29)34-24-26-12-10-20-31(26)21-11-13-27-19-18-25(23-33)22-32(27)31/h4-9,14-17,25-27,33H,10-13,18-24H2,1-3H3/t25?,26-,27-,31+/m1/s1.
What are the key properties of [(2'S,6S,9aR)-2'-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[1,2,3,4,7,8,9,9a-octahydroquinolizine-6,1'-cyclopentane]-3-yl]methanol?
[(2'S,6S,9aR)-2'-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[1,2,3,4,7,8,9,9a-octahydroquinolizine-6,1'-cyclopentane]-3-yl]methanol has a molecular weight of 491.79 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2'S,6S,9aR)-2'-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[1,2,3,4,7,8,9,9a-octahydroquinolizine-6,1'-cyclopentane]-3-yl]methanol is sourced from PubChem (CID 10174343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).