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

C20H30O4Si — CID 10784895

IUPAC(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-(3-methylbut-3-en-1-ynyl)-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
SMILESC=C(C)C#CC1=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OC(C)(C)O[C@@H]2C1=O
InChIInChI=1S/C20H30O4Si/c1-13(2)10-11-14-12-15(24-25(8,9)19(3,4)5)17-18(16(14)21)23-20(6,7)22-17/h12,15,17-18H,1H2,2-9H3/t15-,17+,18-/m1/s1
InChIKeyXKOCLSDNMDSBEH-BPQIPLTHSA-N
MW362.54 g/mol
LogP3.99
Rot. Bonds2

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

(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-(3-methylbut-3-en-1-ynyl)-7,7a-dihydro-3aH-1,3-benzodioxol-4-one (PubChem CID 10784895) has the molecular formula C20H30O4Si and a molecular weight of 362.54 g/mol. Its IUPAC name is (3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-(3-methylbut-3-en-1-ynyl)-7,7a-dihydro-3aH-1,3-benzodioxol-4-one.

Molecular Properties

Compound Name(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-(3-methylbut-3-en-1-ynyl)-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
PubChem CID10784895
Molecular FormulaC20H30O4Si
Molecular Weight362.54 g/mol
Exact Mass362.19
IUPAC Name(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-(3-methylbut-3-en-1-ynyl)-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
SMILESC=C(C)C#CC1=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OC(C)(C)O[C@@H]2C1=O
InChIInChI=1S/C20H30O4Si/c1-13(2)10-11-14-12-15(24-25(8,9)19(3,4)5)17-18(16(14)21)23-20(6,7)22-17/h12,15,17-18H,1H2,2-9H3/t15-,17+,18-/m1/s1
InChIKeyXKOCLSDNMDSBEH-BPQIPLTHSA-N
XLogP3.99
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.54
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(7-methyl-3-methylideneoct-6-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 11003243
(1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(7-methyl-3-methylideneoct-6-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 11773167
(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)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 10638882
2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-trimethylsilyloxymethyl]cyclohex-2-en-1-one
CID 69703995
(3aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 10447431
(1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 10590638
(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
(2R,3R,4aS,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-2,3,6-trimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-5-one
CID 11303737

Frequently Asked Questions

What is the IUPAC name of (3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-(3-methylbut-3-en-1-ynyl)-7,7a-dihydro-3aH-1,3-benzodioxol-4-one?
The IUPAC name of (3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-(3-methylbut-3-en-1-ynyl)-7,7a-dihydro-3aH-1,3-benzodioxol-4-one (CID 10784895) is (3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-(3-methylbut-3-en-1-ynyl)-7,7a-dihydro-3aH-1,3-benzodioxol-4-one.
What is the SMILES notation for (3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-(3-methylbut-3-en-1-ynyl)-7,7a-dihydro-3aH-1,3-benzodioxol-4-one?
The canonical SMILES for (3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-(3-methylbut-3-en-1-ynyl)-7,7a-dihydro-3aH-1,3-benzodioxol-4-one is C=C(C)C#CC1=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OC(C)(C)O[C@@H]2C1=O.
What is the InChIKey of (3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-(3-methylbut-3-en-1-ynyl)-7,7a-dihydro-3aH-1,3-benzodioxol-4-one?
The InChIKey is XKOCLSDNMDSBEH-BPQIPLTHSA-N. The full InChI is InChI=1S/C20H30O4Si/c1-13(2)10-11-14-12-15(24-25(8,9)19(3,4)5)17-18(16(14)21)23-20(6,7)22-17/h12,15,17-18H,1H2,2-9H3/t15-,17+,18-/m1/s1.
What are the key properties of (3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-(3-methylbut-3-en-1-ynyl)-7,7a-dihydro-3aH-1,3-benzodioxol-4-one?
(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-(3-methylbut-3-en-1-ynyl)-7,7a-dihydro-3aH-1,3-benzodioxol-4-one has a molecular weight of 362.54 g/mol, XLogP of 3.99, 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-2,2-dimethyl-5-(3-methylbut-3-en-1-ynyl)-7,7a-dihydro-3aH-1,3-benzodioxol-4-one is sourced from PubChem (CID 10784895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).