(5R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-6-one

C19H34O7Si — CID 139067157

IUPAC(5R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-6-one
SMILESCC1(C)OC[C@H]([C@H]2OC(=O)[C@@]3(COC(C)(C)O3)[C@H]2O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C19H34O7Si/c1-16(2,3)27(8,9)25-14-13(12-10-21-17(4,5)24-12)23-15(20)19(14)11-22-18(6,7)26-19/h12-14H,10-11H2,1-9H3/t12-,13-,14+,19-/m1/s1
InChIKeyVCQWYDNXGAEWHM-VYGYDYRJSA-N
MW402.56 g/mol
LogP2.98
Rot. Bonds3

About (5R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-6-one

(5R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-6-one (PubChem CID 139067157) has the molecular formula C19H34O7Si and a molecular weight of 402.56 g/mol. Its IUPAC name is (5R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-6-one.

Molecular Properties

Compound Name(5R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-6-one
PubChem CID139067157
Molecular FormulaC19H34O7Si
Molecular Weight402.56 g/mol
Exact Mass402.21
IUPAC Name(5R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-6-one
SMILESCC1(C)OC[C@H]([C@H]2OC(=O)[C@@]3(COC(C)(C)O3)[C@H]2O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C19H34O7Si/c1-16(2,3)27(8,9)25-14-13(12-10-21-17(4,5)24-12)23-15(20)19(14)11-22-18(6,7)26-19/h12-14H,10-11H2,1-9H3/t12-,13-,14+,19-/m1/s1
InChIKeyVCQWYDNXGAEWHM-VYGYDYRJSA-N
XLogP2.98
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (5R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-6-one with MolForge

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Related Compounds

methyl (4R,5S)-5-[(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-triethylsilyloxypropan-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 11539292
methyl (1S,2S,6S,9R,11S)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate
CID 17759245
(5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1,7-dioxaspiro[4.4]nonan-8-one
CID 135023102
2,3:5,6-Di-O-isopropylidene-3,5-di-C-methyl-L-mannono-1,4-lactone
CID 139072052
dimethyl (4R,5R)-2,2-dimethyl-4-(3-triethylsilyloxybutyl)-1,3-dioxolane-4,5-dicarboxylate
CID 155932018
methyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxobutanoate
CID 101161100
(3aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2,3a-trimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one
CID 68231331
6-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2,2,3a-trimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one
CID 77431722
(3aS,6R,6aS)-6-((R)-2,2-dimethyl-1,3-dioxolan-4-yl)-2,2,3a-trimethyldihydrofuro[3,4-d][1,3]dioxol-4(3aH)-one
CID 90402035
(3aS,6R,6aS)-3a-(2-butoxyethoxymethyl)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one
CID 90443509
(3aS,6R,6aS)-3a-(butoxymethyl)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one
CID 90443551
5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-4-(3-trimethylsilylpropoxy)oxolane-2,3-dione
CID 91247006

Frequently Asked Questions

What is the IUPAC name of (5R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-6-one?
The IUPAC name of (5R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-6-one (CID 139067157) is (5R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-6-one.
What is the SMILES notation for (5R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-6-one?
The canonical SMILES for (5R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-6-one is CC1(C)OC[C@H]([C@H]2OC(=O)[C@@]3(COC(C)(C)O3)[C@H]2O[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of (5R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-6-one?
The InChIKey is VCQWYDNXGAEWHM-VYGYDYRJSA-N. The full InChI is InChI=1S/C19H34O7Si/c1-16(2,3)27(8,9)25-14-13(12-10-21-17(4,5)24-12)23-15(20)19(14)11-22-18(6,7)26-19/h12-14H,10-11H2,1-9H3/t12-,13-,14+,19-/m1/s1.
What are the key properties of (5R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-6-one?
(5R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-6-one has a molecular weight of 402.56 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-6-one is sourced from PubChem (CID 139067157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).