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

C25H32O4Si — CID 135013977

IUPAC(3aR,5R,7aR)-5-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one
SMILESCC1(C)O[C@@H]2CC[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C(=O)[C@@H]2O1
InChIInChI=1S/C25H32O4Si/c1-24(2,3)30(18-12-8-6-9-13-18,19-14-10-7-11-15-19)29-20-16-17-21-23(22(20)26)28-25(4,5)27-21/h6-15,20-21,23H,16-17H2,1-5H3/t20-,21-,23-/m1/s1
InChIKeyGRKNNPWAABKXGD-MQSCRBSSSA-N
MW424.61 g/mol
LogP3.81
Rot. Bonds4

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

(3aR,5R,7aR)-5-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one (PubChem CID 135013977) has the molecular formula C25H32O4Si and a molecular weight of 424.61 g/mol. Its IUPAC name is (3aR,5R,7aR)-5-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one.

Molecular Properties

Compound Name(3aR,5R,7aR)-5-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one
PubChem CID135013977
Molecular FormulaC25H32O4Si
Molecular Weight424.61 g/mol
Exact Mass424.21
IUPAC Name(3aR,5R,7aR)-5-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one
SMILESCC1(C)O[C@@H]2CC[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C(=O)[C@@H]2O1
InChIInChI=1S/C25H32O4Si/c1-24(2,3)30(18-12-8-6-9-13-18,19-14-10-7-11-15-19)29-20-16-17-21-23(22(20)26)28-25(4,5)27-21/h6-15,20-21,23H,16-17H2,1-5H3/t20-,21-,23-/m1/s1
InChIKeyGRKNNPWAABKXGD-MQSCRBSSSA-N
XLogP3.81
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.61
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,7aR)-5-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one?
The IUPAC name of (3aR,5R,7aR)-5-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one (CID 135013977) is (3aR,5R,7aR)-5-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one.
What is the SMILES notation for (3aR,5R,7aR)-5-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one?
The canonical SMILES for (3aR,5R,7aR)-5-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one is CC1(C)O[C@@H]2CC[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C(=O)[C@@H]2O1.
What is the InChIKey of (3aR,5R,7aR)-5-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one?
The InChIKey is GRKNNPWAABKXGD-MQSCRBSSSA-N. The full InChI is InChI=1S/C25H32O4Si/c1-24(2,3)30(18-12-8-6-9-13-18,19-14-10-7-11-15-19)29-20-16-17-21-23(22(20)26)28-25(4,5)27-21/h6-15,20-21,23H,16-17H2,1-5H3/t20-,21-,23-/m1/s1.
What are the key properties of (3aR,5R,7aR)-5-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one?
(3aR,5R,7aR)-5-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one has a molecular weight of 424.61 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,7aR)-5-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one is sourced from PubChem (CID 135013977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).