(3aR,6R,6aR)-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one

C23H42O7Si — CID 10994165

IUPAC(3aR,6R,6aR)-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
SMILESCCC1(CC)OC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OC(=O)[C@@H]3OC(CC)(CC)O[C@H]23)O1
InChIInChI=1S/C23H42O7Si/c1-10-22(11-2)25-14-15(27-22)16(30-31(8,9)21(5,6)7)17-18-19(20(24)26-17)29-23(12-3,13-4)28-18/h15-19H,10-14H2,1-9H3/t15-,16+,17+,18-,19-/m1/s1
InChIKeyBIIMRDPAQCQHPK-ICBNADEASA-N
MW458.67 g/mol
LogP4.53
Rot. Bonds8

About (3aR,6R,6aR)-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one

(3aR,6R,6aR)-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one (PubChem CID 10994165) has the molecular formula C23H42O7Si and a molecular weight of 458.67 g/mol. Its IUPAC name is (3aR,6R,6aR)-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one.

Molecular Properties

Compound Name(3aR,6R,6aR)-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
PubChem CID10994165
Molecular FormulaC23H42O7Si
Molecular Weight458.67 g/mol
Exact Mass458.27
IUPAC Name(3aR,6R,6aR)-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
SMILESCCC1(CC)OC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OC(=O)[C@@H]3OC(CC)(CC)O[C@H]23)O1
InChIInChI=1S/C23H42O7Si/c1-10-22(11-2)25-14-15(27-22)16(30-31(8,9)21(5,6)7)17-18-19(20(24)26-17)29-23(12-3,13-4)28-18/h15-19H,10-14H2,1-9H3/t15-,16+,17+,18-,19-/m1/s1
InChIKeyBIIMRDPAQCQHPK-ICBNADEASA-N
XLogP4.53
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.67
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3aR,6R,6aR)-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one with MolForge

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Related Compounds

(1S,2R,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
CID 10958487
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
(4r,5s)-Ethyl 5-[(s)-3-(t-butyldimethylsilyloxy)butyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 129843423
methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetate
CID 134832224
methyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetate
CID 134832225
2,2:5,6-Di-O-isopropylidene-2-C-hydroxymethyl-D-glucono-1,4-lactone
CID 139067157
dimethyl (4R,5R)-2,2-dimethyl-4-(3-triethylsilyloxybutyl)-1,3-dioxolane-4,5-dicarboxylate
CID 155932018
[(1R)-1-[(4S,5S)-5-[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethyl] trifluoromethanesulfonate
CID 10973776
[(1R)-1-[(4S,5R)-5-[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethyl] trifluoromethanesulfonate
CID 102330682
methyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxobutanoate
CID 101161100
(1S,2R,6R,8S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
CID 10925562
(1S,2R,6R,8S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
CID 15612996

Frequently Asked Questions

What is the IUPAC name of (3aR,6R,6aR)-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The IUPAC name of (3aR,6R,6aR)-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one (CID 10994165) is (3aR,6R,6aR)-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one.
What is the SMILES notation for (3aR,6R,6aR)-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The canonical SMILES for (3aR,6R,6aR)-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one is CCC1(CC)OC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OC(=O)[C@@H]3OC(CC)(CC)O[C@H]23)O1.
What is the InChIKey of (3aR,6R,6aR)-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The InChIKey is BIIMRDPAQCQHPK-ICBNADEASA-N. The full InChI is InChI=1S/C23H42O7Si/c1-10-22(11-2)25-14-15(27-22)16(30-31(8,9)21(5,6)7)17-18-19(20(24)26-17)29-23(12-3,13-4)28-18/h15-19H,10-14H2,1-9H3/t15-,16+,17+,18-,19-/m1/s1.
What are the key properties of (3aR,6R,6aR)-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
(3aR,6R,6aR)-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one has a molecular weight of 458.67 g/mol, XLogP of 4.53, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,6aR)-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one is sourced from PubChem (CID 10994165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).