(3aS,5S,7S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one

C17H32O6Si — CID 11121967

IUPAC(3aS,5S,7S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one
SMILESCOCO[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C17H32O6Si/c1-16(2,3)24(7,8)23-11-9-12(20-10-19-6)14-15(13(11)18)22-17(4,5)21-14/h11-12,14-15H,9-10H2,1-8H3/t11-,12-,14-,15+/m0/s1
InChIKeyOFSWKOOLPCQFKT-NZBPQXDJSA-N
MW360.52 g/mol
LogP2.86
Rot. Bonds5

About (3aS,5S,7S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one

(3aS,5S,7S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one (PubChem CID 11121967) has the molecular formula C17H32O6Si and a molecular weight of 360.52 g/mol. Its IUPAC name is (3aS,5S,7S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one.

Molecular Properties

Compound Name(3aS,5S,7S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one
PubChem CID11121967
Molecular FormulaC17H32O6Si
Molecular Weight360.52 g/mol
Exact Mass360.20
IUPAC Name(3aS,5S,7S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one
SMILESCOCO[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C17H32O6Si/c1-16(2,3)24(7,8)23-11-9-12(20-10-19-6)14-15(13(11)18)22-17(4,5)21-14/h11-12,14-15H,9-10H2,1-8H3/t11-,12-,14-,15+/m0/s1
InChIKeyOFSWKOOLPCQFKT-NZBPQXDJSA-N
XLogP2.86
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-4-(methoxymethoxy)cyclohexan-1-one
CID 101576205
(5S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-9-(2-trimethylsilylethoxymethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-one
CID 135035531
Diacetone-D-galacturonic acid, TBDMS derivative
CID 91697282
methyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxobutanoate
CID 101161100
(3aS,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one
CID 169294437
(3aS,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one
CID 174141685
(3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one
CID 11243532
(3aS,6S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one
CID 11335604
ethyl (4S,5R)-5-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 11653401
(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,7a-trimethyl-3a,5,6,7-tetrahydro-1,3-benzodioxol-4-one
CID 23629597
(3aR,5R,7aR)-2,2-dimethyl-5-trimethylsilyloxy-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one
CID 46180362
(4S)-4-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-one
CID 56930227

Frequently Asked Questions

What is the IUPAC name of (3aS,5S,7S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one?
The IUPAC name of (3aS,5S,7S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one (CID 11121967) is (3aS,5S,7S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one.
What is the SMILES notation for (3aS,5S,7S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one?
The canonical SMILES for (3aS,5S,7S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one is COCO[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of (3aS,5S,7S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one?
The InChIKey is OFSWKOOLPCQFKT-NZBPQXDJSA-N. The full InChI is InChI=1S/C17H32O6Si/c1-16(2,3)24(7,8)23-11-9-12(20-10-19-6)14-15(13(11)18)22-17(4,5)21-14/h11-12,14-15H,9-10H2,1-8H3/t11-,12-,14-,15+/m0/s1.
What are the key properties of (3aS,5S,7S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one?
(3aS,5S,7S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one has a molecular weight of 360.52 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,7S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one is sourced from PubChem (CID 11121967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).