(3aR,4R,7aR)-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one

C24H44O7Si — CID 10600525

IUPAC(3aR,4R,7aR)-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one
SMILESCCC1(CC)OC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OCC(=O)[C@@H]3OC(CC)(CC)O[C@H]23)O1
InChIInChI=1S/C24H44O7Si/c1-10-23(11-2)27-15-17(28-23)19(31-32(8,9)22(5,6)7)20-21-18(16(25)14-26-20)29-24(12-3,13-4)30-21/h17-21H,10-15H2,1-9H3/t17-,18+,19+,20+,21+/m1/s1
InChIKeyYOHUKWVPZFCFPT-SYAJIYQZSA-N
MW472.70 g/mol
LogP4.58
Rot. Bonds8

About (3aR,4R,7aR)-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one

(3aR,4R,7aR)-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one (PubChem CID 10600525) has the molecular formula C24H44O7Si and a molecular weight of 472.70 g/mol. Its IUPAC name is (3aR,4R,7aR)-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one.

Molecular Properties

Compound Name(3aR,4R,7aR)-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one
PubChem CID10600525
Molecular FormulaC24H44O7Si
Molecular Weight472.70 g/mol
Exact Mass472.29
IUPAC Name(3aR,4R,7aR)-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one
SMILESCCC1(CC)OC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OCC(=O)[C@@H]3OC(CC)(CC)O[C@H]23)O1
InChIInChI=1S/C24H44O7Si/c1-10-23(11-2)27-15-17(28-23)19(31-32(8,9)22(5,6)7)20-21-18(16(25)14-26-20)29-24(12-3,13-4)30-21/h17-21H,10-15H2,1-9H3/t17-,18+,19+,20+,21+/m1/s1
InChIKeyYOHUKWVPZFCFPT-SYAJIYQZSA-N
XLogP4.58
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.70
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3aR,4R,7aR)-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one with MolForge

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Related Compounds

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
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
(1S,4S,6R,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-11,11-dimethyl-5,10,12-trioxatricyclo[7.3.0.04,6]dodecan-2-one
CID 139262762
(2S,3R)-3-[(2S,3S)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]oxirane-2-carbaldehyde
CID 164674990
ethyl (2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxooxane-2-carboxylate
CID 10716123
Diacetone-D-galacturonic acid, TBDMS derivative
CID 91697282
(3aR,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylspiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,5'-oxolane]-2'-one
CID 58766078
2-((2R,3S,3aR,4aS,7R,8aS,9aR)-3-((diisopropyl(methoxy)silyl)oxy)-2-((2,2-dimethyl-1,3-dioxolan-4-yl)methyl)-9-oxodecahydrofuro[3,2-b]pyrano[2,3-e]pyran-7-yl)ethyl pivalate
CID 131749831
2-[(3R,4S,5R,7R,9S)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-[methoxy-di(propan-2-yl)silyl]oxy-8-oxo-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate
CID 173579796
(2S,3R)-3-[(2S,3S)-3-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]oxirane-2-carbaldehyde
CID 173835884
1-[(1S,3R,4S,5R,7R,9S,11R)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-[methoxy-di(propan-2-yl)silyl]oxy-8-oxo-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate
CID 173951766

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7aR)-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one?
The IUPAC name of (3aR,4R,7aR)-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one (CID 10600525) is (3aR,4R,7aR)-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one.
What is the SMILES notation for (3aR,4R,7aR)-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one?
The canonical SMILES for (3aR,4R,7aR)-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one is CCC1(CC)OC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OCC(=O)[C@@H]3OC(CC)(CC)O[C@H]23)O1.
What is the InChIKey of (3aR,4R,7aR)-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one?
The InChIKey is YOHUKWVPZFCFPT-SYAJIYQZSA-N. The full InChI is InChI=1S/C24H44O7Si/c1-10-23(11-2)27-15-17(28-23)19(31-32(8,9)22(5,6)7)20-21-18(16(25)14-26-20)29-24(12-3,13-4)30-21/h17-21H,10-15H2,1-9H3/t17-,18+,19+,20+,21+/m1/s1.
What are the key properties of (3aR,4R,7aR)-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one?
(3aR,4R,7aR)-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one has a molecular weight of 472.70 g/mol, XLogP of 4.58, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7aR)-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one is sourced from PubChem (CID 10600525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).