(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-dimethoxyphosphoryl-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one

C17H31O7PSi — CID 11015010

IUPAC(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-dimethoxyphosphoryl-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
SMILESCOP(=O)(OC)C1=C[C@H]2OC(C)(C)O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)C1=O
InChIInChI=1S/C17H31O7PSi/c1-16(2,3)26(8,9)24-15-13(18)12(25(19,20-6)21-7)10-11-14(15)23-17(4,5)22-11/h10-11,14-15H,1-9H3/t11-,14-,15-/m1/s1
InChIKeyRHFFLDPJYZXQGZ-KCPJHIHWSA-N
MW406.49 g/mol
LogP3.85
Rot. Bonds5

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

(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-dimethoxyphosphoryl-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one (PubChem CID 11015010) has the molecular formula C17H31O7PSi and a molecular weight of 406.49 g/mol. Its IUPAC name is (3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-dimethoxyphosphoryl-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one.

Molecular Properties

Compound Name(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-dimethoxyphosphoryl-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
PubChem CID11015010
Molecular FormulaC17H31O7PSi
Molecular Weight406.49 g/mol
Exact Mass406.16
IUPAC Name(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-dimethoxyphosphoryl-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
SMILESCOP(=O)(OC)C1=C[C@H]2OC(C)(C)O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)C1=O
InChIInChI=1S/C17H31O7PSi/c1-16(2,3)26(8,9)24-15-13(18)12(25(19,20-6)21-7)10-11-14(15)23-17(4,5)22-11/h10-11,14-15H,1-9H3/t11-,14-,15-/m1/s1
InChIKeyRHFFLDPJYZXQGZ-KCPJHIHWSA-N
XLogP3.85
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxyspiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-one
CID 11002257
(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
CID 11120083

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-dimethoxyphosphoryl-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one?
The IUPAC name of (3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-dimethoxyphosphoryl-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one (CID 11015010) is (3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-dimethoxyphosphoryl-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one.
What is the SMILES notation for (3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-dimethoxyphosphoryl-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one?
The canonical SMILES for (3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-dimethoxyphosphoryl-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one is COP(=O)(OC)C1=C[C@H]2OC(C)(C)O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)C1=O.
What is the InChIKey of (3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-dimethoxyphosphoryl-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one?
The InChIKey is RHFFLDPJYZXQGZ-KCPJHIHWSA-N. The full InChI is InChI=1S/C17H31O7PSi/c1-16(2,3)26(8,9)24-15-13(18)12(25(19,20-6)21-7)10-11-14(15)23-17(4,5)22-11/h10-11,14-15H,1-9H3/t11-,14-,15-/m1/s1.
What are the key properties of (3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-dimethoxyphosphoryl-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one?
(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-dimethoxyphosphoryl-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one has a molecular weight of 406.49 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-dimethoxyphosphoryl-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one is sourced from PubChem (CID 11015010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).