2-[(7S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-1,4-dioxaspiro[4.5]decan-7-yl]-3-(methoxymethoxy)-2-(methoxymethoxymethyl)propan-1-amine

C22H45NO7Si — CID 11784518

IUPAC2-[(7S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-1,4-dioxaspiro[4.5]decan-7-yl]-3-(methoxymethoxy)-2-(methoxymethoxymethyl)propan-1-amine
SMILESCOCOCC(CN)(COCOC)[C@@H]1CC2(CC[C@@H]1O[Si](C)(C)C(C)(C)C)OCCO2
InChIInChI=1S/C22H45NO7Si/c1-20(2,3)31(6,7)30-19-8-9-22(28-10-11-29-22)12-18(19)21(13-23,14-26-16-24-4)15-27-17-25-5/h18-19H,8-17,23H2,1-7H3/t18-,19+/m1/s1
InChIKeyLXLWYMXQAKDEKO-MOPGFXCFSA-N
MW463.69 g/mol
LogP3.11
Rot. Bonds12

About 2-[(7S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-1,4-dioxaspiro[4.5]decan-7-yl]-3-(methoxymethoxy)-2-(methoxymethoxymethyl)propan-1-amine

2-[(7S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-1,4-dioxaspiro[4.5]decan-7-yl]-3-(methoxymethoxy)-2-(methoxymethoxymethyl)propan-1-amine (PubChem CID 11784518) has the molecular formula C22H45NO7Si and a molecular weight of 463.69 g/mol. Its IUPAC name is 2-[(7S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-1,4-dioxaspiro[4.5]decan-7-yl]-3-(methoxymethoxy)-2-(methoxymethoxymethyl)propan-1-amine.

Molecular Properties

Compound Name2-[(7S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-1,4-dioxaspiro[4.5]decan-7-yl]-3-(methoxymethoxy)-2-(methoxymethoxymethyl)propan-1-amine
PubChem CID11784518
Molecular FormulaC22H45NO7Si
Molecular Weight463.69 g/mol
Exact Mass463.30
IUPAC Name2-[(7S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-1,4-dioxaspiro[4.5]decan-7-yl]-3-(methoxymethoxy)-2-(methoxymethoxymethyl)propan-1-amine
SMILESCOCOCC(CN)(COCOC)[C@@H]1CC2(CC[C@@H]1O[Si](C)(C)C(C)(C)C)OCCO2
InChIInChI=1S/C22H45NO7Si/c1-20(2,3)31(6,7)30-19-8-9-22(28-10-11-29-22)12-18(19)21(13-23,14-26-16-24-4)15-27-17-25-5/h18-19H,8-17,23H2,1-7H3/t18-,19+/m1/s1
InChIKeyLXLWYMXQAKDEKO-MOPGFXCFSA-N
XLogP3.11
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.69
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[(7S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-1,4-dioxaspiro[4.5]decan-7-yl]-3-(methoxymethoxy)-2-(methoxymethoxymethyl)propan-1-amine with MolForge

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Related Compounds

[(7R,8S)-7-[2-(bromomethyl)-6-methoxy-3-pyridinyl]-1,4-dioxaspiro[4.5]decan-8-yl]oxy-tert-butyl-dimethylsilane
CID 10838174
[(1R)-2-bromo-3-(methoxymethoxymethyl)-4,4-dimethylcyclohexyl]oxy-tert-butyl-dimethylsilane
CID 102245911
7,8-ditert-butyl-1,4-dioxaspiro[4.5]decane
CID 20747800
(1S,5S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxymethyl)-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-ol
CID 102482533
7-(3-methoxypropoxy)-1,4-dioxaspiro[4.5]decan-8-amine
CID 54936727
tert-butyl-[[(1S,2R,5R)-7-(methoxymethoxy)-6,6-dimethyl-2-tricyclo[3.3.3.01,5]undecanyl]oxy]-dimethylsilane
CID 162786768
(3a,4-dimethyl-1,2,3,6,7,7a-hexahydroinden-1-yl)oxy-tert-butyl-dimethylsilane
CID 75218881
tert-butyl-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-dimethylsilane;tert-butyl-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-dimethylsilane
CID 158464609
(7S,8R)-8-tert-butyl-1,4-dioxaspiro[4.5]decan-7-ol
CID 121001600
(1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclopentane-1,2-diol
CID 53497048
[(1S,2'R,3aR,4S,7aS)-2'-[(E)-4-(methoxymethoxy)-4-methylpent-1-enyl]-7a-methylspiro[3,3a,4,5,6,7-hexahydro-2H-indene-1,1'-cyclopropane]-4-yl]oxy-tert-butyl-dimethylsilane
CID 16743479
(7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4-dioxaspiro[4.5]decan-8-one
CID 134855082

Frequently Asked Questions

What is the IUPAC name of 2-[(7S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-1,4-dioxaspiro[4.5]decan-7-yl]-3-(methoxymethoxy)-2-(methoxymethoxymethyl)propan-1-amine?
The IUPAC name of 2-[(7S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-1,4-dioxaspiro[4.5]decan-7-yl]-3-(methoxymethoxy)-2-(methoxymethoxymethyl)propan-1-amine (CID 11784518) is 2-[(7S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-1,4-dioxaspiro[4.5]decan-7-yl]-3-(methoxymethoxy)-2-(methoxymethoxymethyl)propan-1-amine.
What is the SMILES notation for 2-[(7S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-1,4-dioxaspiro[4.5]decan-7-yl]-3-(methoxymethoxy)-2-(methoxymethoxymethyl)propan-1-amine?
The canonical SMILES for 2-[(7S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-1,4-dioxaspiro[4.5]decan-7-yl]-3-(methoxymethoxy)-2-(methoxymethoxymethyl)propan-1-amine is COCOCC(CN)(COCOC)[C@@H]1CC2(CC[C@@H]1O[Si](C)(C)C(C)(C)C)OCCO2.
What is the InChIKey of 2-[(7S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-1,4-dioxaspiro[4.5]decan-7-yl]-3-(methoxymethoxy)-2-(methoxymethoxymethyl)propan-1-amine?
The InChIKey is LXLWYMXQAKDEKO-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H45NO7Si/c1-20(2,3)31(6,7)30-19-8-9-22(28-10-11-29-22)12-18(19)21(13-23,14-26-16-24-4)15-27-17-25-5/h18-19H,8-17,23H2,1-7H3/t18-,19+/m1/s1.
What are the key properties of 2-[(7S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-1,4-dioxaspiro[4.5]decan-7-yl]-3-(methoxymethoxy)-2-(methoxymethoxymethyl)propan-1-amine?
2-[(7S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-1,4-dioxaspiro[4.5]decan-7-yl]-3-(methoxymethoxy)-2-(methoxymethoxymethyl)propan-1-amine has a molecular weight of 463.69 g/mol, XLogP of 3.11, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-1,4-dioxaspiro[4.5]decan-7-yl]-3-(methoxymethoxy)-2-(methoxymethoxymethyl)propan-1-amine is sourced from PubChem (CID 11784518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).