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

C16H30O4Si — CID 23629597

IUPAC(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,7a-trimethyl-3a,5,6,7-tetrahydro-1,3-benzodioxol-4-one
SMILESCC1(C)O[C@@H]2C(=O)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@]2(C)O1
InChIInChI=1S/C16H30O4Si/c1-14(2,3)21(7,8)19-12-10-9-11(17)13-16(12,6)20-15(4,5)18-13/h12-13H,9-10H2,1-8H3/t12-,13-,16+/m1/s1
InChIKeyPROXXWRMIVNHDH-IOASZLSFSA-N
MW314.50 g/mol
LogP3.65
Rot. Bonds2

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

(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,7a-trimethyl-3a,5,6,7-tetrahydro-1,3-benzodioxol-4-one (PubChem CID 23629597) has the molecular formula C16H30O4Si and a molecular weight of 314.50 g/mol. Its IUPAC name is (3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,7a-trimethyl-3a,5,6,7-tetrahydro-1,3-benzodioxol-4-one.

Molecular Properties

Compound Name(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,7a-trimethyl-3a,5,6,7-tetrahydro-1,3-benzodioxol-4-one
PubChem CID23629597
Molecular FormulaC16H30O4Si
Molecular Weight314.50 g/mol
Exact Mass314.19
IUPAC Name(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,7a-trimethyl-3a,5,6,7-tetrahydro-1,3-benzodioxol-4-one
SMILESCC1(C)O[C@@H]2C(=O)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@]2(C)O1
InChIInChI=1S/C16H30O4Si/c1-14(2,3)21(7,8)19-12-10-9-11(17)13-16(12,6)20-15(4,5)18-13/h12-13H,9-10H2,1-8H3/t12-,13-,16+/m1/s1
InChIKeyPROXXWRMIVNHDH-IOASZLSFSA-N
XLogP3.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.50
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aS,5S,7S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one
CID 11121967
methyl (1R,3R,7R,8R,9S)-8-[tert-butyl(dimethyl)silyl]oxy-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-1-carboxylate
CID 10621849
(3R,7S,9R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-one
CID 60067839
4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one
CID 139633718
(3aR,7S,7aR)-3a-(5,5-dimethoxypentyl)-2,2,6-trimethyl-7-tri(propan-2-yl)silyloxy-5,6,7,7a-tetrahydro-1,3-benzodioxol-4-one
CID 159922925
(3aS,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one
CID 169294437
(3aS,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one
CID 174141685
methyl (1R,3R,7R,8R,9S)-8-[tert-butyl(dimethyl)silyl]oxy-11,11-diethyl-5,5-dimethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-1-carboxylate
CID 10599428
(1R,3R,7S,9R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-one
CID 10834057
methyl (3aS,4R,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
CID 11177181
(3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one
CID 11243532
(3aS,6S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one
CID 11335604

Frequently Asked Questions

What is the IUPAC name of (3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,7a-trimethyl-3a,5,6,7-tetrahydro-1,3-benzodioxol-4-one?
The IUPAC name of (3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,7a-trimethyl-3a,5,6,7-tetrahydro-1,3-benzodioxol-4-one (CID 23629597) is (3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,7a-trimethyl-3a,5,6,7-tetrahydro-1,3-benzodioxol-4-one.
What is the SMILES notation for (3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,7a-trimethyl-3a,5,6,7-tetrahydro-1,3-benzodioxol-4-one?
The canonical SMILES for (3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,7a-trimethyl-3a,5,6,7-tetrahydro-1,3-benzodioxol-4-one is CC1(C)O[C@@H]2C(=O)CC[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-2,2,7a-trimethyl-3a,5,6,7-tetrahydro-1,3-benzodioxol-4-one?
The InChIKey is PROXXWRMIVNHDH-IOASZLSFSA-N. The full InChI is InChI=1S/C16H30O4Si/c1-14(2,3)21(7,8)19-12-10-9-11(17)13-16(12,6)20-15(4,5)18-13/h12-13H,9-10H2,1-8H3/t12-,13-,16+/m1/s1.
What are the key properties of (3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,7a-trimethyl-3a,5,6,7-tetrahydro-1,3-benzodioxol-4-one?
(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,7a-trimethyl-3a,5,6,7-tetrahydro-1,3-benzodioxol-4-one has a molecular weight of 314.50 g/mol, XLogP of 3.65, 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-2,2,7a-trimethyl-3a,5,6,7-tetrahydro-1,3-benzodioxol-4-one is sourced from PubChem (CID 23629597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).