dimethyl (3aS,4R,5R,7S,8R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,2-dimethyl-8a-[tri(propan-2-yl)silyloxymethyl]-4,5,7,8-tetrahydro-3aH-[1,3]dioxolo[4,5-d]oxepine-7,8-dicarboxylate

C29H56O10Si2 — CID 10919207

IUPACdimethyl (3aS,4R,5R,7S,8R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,2-dimethyl-8a-[tri(propan-2-yl)silyloxymethyl]-4,5,7,8-tetrahydro-3aH-[1,3]dioxolo[4,5-d]oxepine-7,8-dicarboxylate
SMILESCOC(=O)[C@H]1O[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OC(C)(C)O[C@]2(CO[Si](C(C)C)(C(C)C)C(C)C)[C@@H]1C(=O)OC
InChIInChI=1S/C29H56O10Si2/c1-17(2)41(18(3)4,19(5)6)35-16-29-20(24(30)33-12)21(25(31)34-13)36-26(32)22(23(29)37-28(10,11)39-29)38-40(14,15)27(7,8)9/h17-23,26,32H,16H2,1-15H3/t20-,21-,22+,23-,26+,29+/m0/s1
InChIKeyFAAQXTRYJGTBAX-DHADJNNWSA-N
MW620.93 g/mol
LogP5.14
Rot. Bonds10

About dimethyl (3aS,4R,5R,7S,8R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,2-dimethyl-8a-[tri(propan-2-yl)silyloxymethyl]-4,5,7,8-tetrahydro-3aH-[1,3]dioxolo[4,5-d]oxepine-7,8-dicarboxylate

dimethyl (3aS,4R,5R,7S,8R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,2-dimethyl-8a-[tri(propan-2-yl)silyloxymethyl]-4,5,7,8-tetrahydro-3aH-[1,3]dioxolo[4,5-d]oxepine-7,8-dicarboxylate (PubChem CID 10919207) has the molecular formula C29H56O10Si2 and a molecular weight of 620.93 g/mol. Its IUPAC name is dimethyl (3aS,4R,5R,7S,8R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,2-dimethyl-8a-[tri(propan-2-yl)silyloxymethyl]-4,5,7,8-tetrahydro-3aH-[1,3]dioxolo[4,5-d]oxepine-7,8-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aS,4R,5R,7S,8R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,2-dimethyl-8a-[tri(propan-2-yl)silyloxymethyl]-4,5,7,8-tetrahydro-3aH-[1,3]dioxolo[4,5-d]oxepine-7,8-dicarboxylate
PubChem CID10919207
Molecular FormulaC29H56O10Si2
Molecular Weight620.93 g/mol
Exact Mass620.34
IUPAC Namedimethyl (3aS,4R,5R,7S,8R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,2-dimethyl-8a-[tri(propan-2-yl)silyloxymethyl]-4,5,7,8-tetrahydro-3aH-[1,3]dioxolo[4,5-d]oxepine-7,8-dicarboxylate
SMILESCOC(=O)[C@H]1O[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OC(C)(C)O[C@]2(CO[Si](C(C)C)(C(C)C)C(C)C)[C@@H]1C(=O)OC
InChIInChI=1S/C29H56O10Si2/c1-17(2)41(18(3)4,19(5)6)35-16-29-20(24(30)33-12)21(25(31)34-13)36-26(32)22(23(29)37-28(10,11)39-29)38-40(14,15)27(7,8)9/h17-23,26,32H,16H2,1-15H3/t20-,21-,22+,23-,26+,29+/m0/s1
InChIKeyFAAQXTRYJGTBAX-DHADJNNWSA-N
XLogP5.14
TPSA118.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.93
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze dimethyl (3aS,4R,5R,7S,8R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,2-dimethyl-8a-[tri(propan-2-yl)silyloxymethyl]-4,5,7,8-tetrahydro-3aH-[1,3]dioxolo[4,5-d]oxepine-7,8-dicarboxylate with MolForge

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Related Compounds

methyl (1S,2R,4R,5R,6S,7R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-11-oxo-3,8,10,12-tetraoxatricyclo[5.3.3.01,7]tridecane-2-carboxylate
CID 134999130
Trimethyl 2-[tert-butyl(dimethyl)silyl]oxy-5-(2-hydroxyethyl)-6,8-dioxabicyclo[3.2.1]octane-1,2,7-tricarboxylate
CID 155931201
dimethyl (5R)-4-hydroxy-2,2-dimethyl-5-(3-triethylsilyloxybutyl)-1,3-dioxolane-4,5-dicarboxylate
CID 155932020
trimethyl (1S,2R,5R,7S)-2-[tert-butyl(dimethyl)silyl]oxy-5-(2-hydroxyethyl)-6,8-dioxabicyclo[3.2.1]octane-1,2,7-tricarboxylate
CID 168305638
dimethyl (2R,3R)-2-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxybutanedioate
CID 58409702
dimethyl (2S,3S)-2-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxybutanedioate
CID 58409718
dimethyl (2S,3S)-2-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxybutanedioate
CID 67083214
Dimethyl 2-[5-[1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxybutanedioate
CID 67083216
dimethyl (2R,3R)-2-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxybutanedioate
CID 67083448
dimethyl (2S,3S)-2,3-dihydroxy-2-[(4R,5S)-5-[(4R)-2-[hydroxy(dimethyl)silyl]-2,6,8-trimethylnonan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanedioate
CID 68363366
dimethyl (2R,3R)-2,3-dihydroxy-2-[(4R,5S)-5-[(4R)-2-[hydroxy(dimethyl)silyl]-2,6,8-trimethylnonan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanedioate
CID 70954318
methyl (2R,3R)-2,3-dihydroxy-3-[(4R,5S)-5-[(4R)-2-[hydroxy(dimethyl)silyl]-2,6,8-trimethylnonan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxobutanoate
CID 89133097

Frequently Asked Questions

What is the IUPAC name of dimethyl (3aS,4R,5R,7S,8R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,2-dimethyl-8a-[tri(propan-2-yl)silyloxymethyl]-4,5,7,8-tetrahydro-3aH-[1,3]dioxolo[4,5-d]oxepine-7,8-dicarboxylate?
The IUPAC name of dimethyl (3aS,4R,5R,7S,8R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,2-dimethyl-8a-[tri(propan-2-yl)silyloxymethyl]-4,5,7,8-tetrahydro-3aH-[1,3]dioxolo[4,5-d]oxepine-7,8-dicarboxylate (CID 10919207) is dimethyl (3aS,4R,5R,7S,8R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,2-dimethyl-8a-[tri(propan-2-yl)silyloxymethyl]-4,5,7,8-tetrahydro-3aH-[1,3]dioxolo[4,5-d]oxepine-7,8-dicarboxylate.
What is the SMILES notation for dimethyl (3aS,4R,5R,7S,8R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,2-dimethyl-8a-[tri(propan-2-yl)silyloxymethyl]-4,5,7,8-tetrahydro-3aH-[1,3]dioxolo[4,5-d]oxepine-7,8-dicarboxylate?
The canonical SMILES for dimethyl (3aS,4R,5R,7S,8R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,2-dimethyl-8a-[tri(propan-2-yl)silyloxymethyl]-4,5,7,8-tetrahydro-3aH-[1,3]dioxolo[4,5-d]oxepine-7,8-dicarboxylate is COC(=O)[C@H]1O[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OC(C)(C)O[C@]2(CO[Si](C(C)C)(C(C)C)C(C)C)[C@@H]1C(=O)OC.
What is the InChIKey of dimethyl (3aS,4R,5R,7S,8R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,2-dimethyl-8a-[tri(propan-2-yl)silyloxymethyl]-4,5,7,8-tetrahydro-3aH-[1,3]dioxolo[4,5-d]oxepine-7,8-dicarboxylate?
The InChIKey is FAAQXTRYJGTBAX-DHADJNNWSA-N. The full InChI is InChI=1S/C29H56O10Si2/c1-17(2)41(18(3)4,19(5)6)35-16-29-20(24(30)33-12)21(25(31)34-13)36-26(32)22(23(29)37-28(10,11)39-29)38-40(14,15)27(7,8)9/h17-23,26,32H,16H2,1-15H3/t20-,21-,22+,23-,26+,29+/m0/s1.
What are the key properties of dimethyl (3aS,4R,5R,7S,8R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,2-dimethyl-8a-[tri(propan-2-yl)silyloxymethyl]-4,5,7,8-tetrahydro-3aH-[1,3]dioxolo[4,5-d]oxepine-7,8-dicarboxylate?
dimethyl (3aS,4R,5R,7S,8R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,2-dimethyl-8a-[tri(propan-2-yl)silyloxymethyl]-4,5,7,8-tetrahydro-3aH-[1,3]dioxolo[4,5-d]oxepine-7,8-dicarboxylate has a molecular weight of 620.93 g/mol, XLogP of 5.14, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aS,4R,5R,7S,8R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,2-dimethyl-8a-[tri(propan-2-yl)silyloxymethyl]-4,5,7,8-tetrahydro-3aH-[1,3]dioxolo[4,5-d]oxepine-7,8-dicarboxylate is sourced from PubChem (CID 10919207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).