(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-iodo-2,2,7a-trimethyl-3a,7-dihydro-1,3-benzodioxol-4-one

C16H27IO4Si — CID 23629598

IUPAC(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-iodo-2,2,7a-trimethyl-3a,7-dihydro-1,3-benzodioxol-4-one
SMILESCC1(C)O[C@@H]2C(=O)C(I)=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]2(C)O1
InChIInChI=1S/C16H27IO4Si/c1-14(2,3)22(7,8)20-11-9-10(17)12(18)13-16(11,6)21-15(4,5)19-13/h9,11,13H,1-8H3/t11-,13-,16+/m1/s1
InChIKeyJPXPLOYAICDLJT-KFNAQCHYSA-N
MW438.38 g/mol
LogP4.19
Rot. Bonds2

About (3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-iodo-2,2,7a-trimethyl-3a,7-dihydro-1,3-benzodioxol-4-one

(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-iodo-2,2,7a-trimethyl-3a,7-dihydro-1,3-benzodioxol-4-one (PubChem CID 23629598) has the molecular formula C16H27IO4Si and a molecular weight of 438.38 g/mol. Its IUPAC name is (3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-iodo-2,2,7a-trimethyl-3a,7-dihydro-1,3-benzodioxol-4-one.

Molecular Properties

Compound Name(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-iodo-2,2,7a-trimethyl-3a,7-dihydro-1,3-benzodioxol-4-one
PubChem CID23629598
Molecular FormulaC16H27IO4Si
Molecular Weight438.38 g/mol
Exact Mass438.07
IUPAC Name(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-iodo-2,2,7a-trimethyl-3a,7-dihydro-1,3-benzodioxol-4-one
SMILESCC1(C)O[C@@H]2C(=O)C(I)=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]2(C)O1
InChIInChI=1S/C16H27IO4Si/c1-14(2,3)22(7,8)20-11-9-10(17)12(18)13-16(11,6)21-15(4,5)19-13/h9,11,13H,1-8H3/t11-,13-,16+/m1/s1
InChIKeyJPXPLOYAICDLJT-KFNAQCHYSA-N
XLogP4.19
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.38
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(3aR,7S,7aR)-3a-[(Z)-8,8-dimethoxyoct-1-enyl]-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-4-one
CID 140808402
(3aR,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-iodo-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 10002445
(3aR,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 14679840
(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 10913556
(3aR,7aR)-2,2-dimethyl-3a-[(Z)-non-5-enyl]-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-4-one
CID 140808403
(3aR,7aR)-3a-[(Z)-5,5-dimethoxypent-1-enyl]-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-4-one
CID 140808406
(3aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 10447431
(4R,5R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-1,3-dioxaspiro[4.4]non-6-en-8-one
CID 101333069
(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 101392499
(3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-iodo-2,2,7a-trimethyl-3a,7-dihydro-1,3-benzodioxol-4-one
CID 102382129

Frequently Asked Questions

What is the IUPAC name of (3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-iodo-2,2,7a-trimethyl-3a,7-dihydro-1,3-benzodioxol-4-one?
The IUPAC name of (3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-iodo-2,2,7a-trimethyl-3a,7-dihydro-1,3-benzodioxol-4-one (CID 23629598) is (3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-iodo-2,2,7a-trimethyl-3a,7-dihydro-1,3-benzodioxol-4-one.
What is the SMILES notation for (3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-iodo-2,2,7a-trimethyl-3a,7-dihydro-1,3-benzodioxol-4-one?
The canonical SMILES for (3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-iodo-2,2,7a-trimethyl-3a,7-dihydro-1,3-benzodioxol-4-one is CC1(C)O[C@@H]2C(=O)C(I)=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]2(C)O1.
What is the InChIKey of (3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-iodo-2,2,7a-trimethyl-3a,7-dihydro-1,3-benzodioxol-4-one?
The InChIKey is JPXPLOYAICDLJT-KFNAQCHYSA-N. The full InChI is InChI=1S/C16H27IO4Si/c1-14(2,3)22(7,8)20-11-9-10(17)12(18)13-16(11,6)21-15(4,5)19-13/h9,11,13H,1-8H3/t11-,13-,16+/m1/s1.
What are the key properties of (3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-iodo-2,2,7a-trimethyl-3a,7-dihydro-1,3-benzodioxol-4-one?
(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-iodo-2,2,7a-trimethyl-3a,7-dihydro-1,3-benzodioxol-4-one has a molecular weight of 438.38 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-iodo-2,2,7a-trimethyl-3a,7-dihydro-1,3-benzodioxol-4-one is sourced from PubChem (CID 23629598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).