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

C25H29IO4Si — CID 11421446

IUPAC(3aR,4S,7aR)-4-[tert-butyl(diphenyl)silyl]oxy-6-iodo-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
SMILESCC1(C)O[C@H]2[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C(=O)C(I)=C[C@H]2O1
InChIInChI=1S/C25H29IO4Si/c1-24(2,3)31(17-12-8-6-9-13-17,18-14-10-7-11-15-18)30-23-21(27)19(26)16-20-22(23)29-25(4,5)28-20/h6-16,20,22-23H,1-5H3/t20-,22-,23-/m1/s1
InChIKeyCXPOBJHUUFVJMX-YMPZKCBVSA-N
MW548.49 g/mol
LogP4.35
Rot. Bonds4

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

(3aR,4S,7aR)-4-[tert-butyl(diphenyl)silyl]oxy-6-iodo-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one (PubChem CID 11421446) has the molecular formula C25H29IO4Si and a molecular weight of 548.49 g/mol. Its IUPAC name is (3aR,4S,7aR)-4-[tert-butyl(diphenyl)silyl]oxy-6-iodo-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one.

Molecular Properties

Compound Name(3aR,4S,7aR)-4-[tert-butyl(diphenyl)silyl]oxy-6-iodo-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
PubChem CID11421446
Molecular FormulaC25H29IO4Si
Molecular Weight548.49 g/mol
Exact Mass548.09
IUPAC Name(3aR,4S,7aR)-4-[tert-butyl(diphenyl)silyl]oxy-6-iodo-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
SMILESCC1(C)O[C@H]2[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C(=O)C(I)=C[C@H]2O1
InChIInChI=1S/C25H29IO4Si/c1-24(2,3)31(17-12-8-6-9-13-17,18-14-10-7-11-15-18)30-23-21(27)19(26)16-20-22(23)29-25(4,5)28-20/h6-16,20,22-23H,1-5H3/t20-,22-,23-/m1/s1
InChIKeyCXPOBJHUUFVJMX-YMPZKCBVSA-N
XLogP4.35
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.49
LogP ≤ 54.35
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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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7aR)-4-[tert-butyl(diphenyl)silyl]oxy-6-iodo-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one?
The IUPAC name of (3aR,4S,7aR)-4-[tert-butyl(diphenyl)silyl]oxy-6-iodo-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one (CID 11421446) is (3aR,4S,7aR)-4-[tert-butyl(diphenyl)silyl]oxy-6-iodo-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one.
What is the SMILES notation for (3aR,4S,7aR)-4-[tert-butyl(diphenyl)silyl]oxy-6-iodo-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one?
The canonical SMILES for (3aR,4S,7aR)-4-[tert-butyl(diphenyl)silyl]oxy-6-iodo-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one is CC1(C)O[C@H]2[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C(=O)C(I)=C[C@H]2O1.
What is the InChIKey of (3aR,4S,7aR)-4-[tert-butyl(diphenyl)silyl]oxy-6-iodo-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one?
The InChIKey is CXPOBJHUUFVJMX-YMPZKCBVSA-N. The full InChI is InChI=1S/C25H29IO4Si/c1-24(2,3)31(17-12-8-6-9-13-17,18-14-10-7-11-15-18)30-23-21(27)19(26)16-20-22(23)29-25(4,5)28-20/h6-16,20,22-23H,1-5H3/t20-,22-,23-/m1/s1.
What are the key properties of (3aR,4S,7aR)-4-[tert-butyl(diphenyl)silyl]oxy-6-iodo-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one?
(3aR,4S,7aR)-4-[tert-butyl(diphenyl)silyl]oxy-6-iodo-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one has a molecular weight of 548.49 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7aR)-4-[tert-butyl(diphenyl)silyl]oxy-6-iodo-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one is sourced from PubChem (CID 11421446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).