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

C15H26O4Si — CID 14679840

IUPAC(3aR,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
SMILESCC1(C)O[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C=CC(=O)[C@@H]2O1
InChIInChI=1S/C15H26O4Si/c1-14(2,3)20(6,7)19-11-9-8-10(16)12-13(11)18-15(4,5)17-12/h8-9,11-13H,1-7H3/t11-,12-,13+/m0/s1
InChIKeyBCCOFNDPPMWOLJ-RWMBFGLXSA-N
MW298.46 g/mol
LogP3.04
Rot. Bonds2

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

(3aR,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one (PubChem CID 14679840) has the molecular formula C15H26O4Si and a molecular weight of 298.46 g/mol. Its IUPAC name is (3aR,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one.

Molecular Properties

Compound Name(3aR,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
PubChem CID14679840
Molecular FormulaC15H26O4Si
Molecular Weight298.46 g/mol
Exact Mass298.16
IUPAC Name(3aR,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
SMILESCC1(C)O[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C=CC(=O)[C@@H]2O1
InChIInChI=1S/C15H26O4Si/c1-14(2,3)20(6,7)19-11-9-8-10(16)12-13(11)18-15(4,5)17-12/h8-9,11-13H,1-7H3/t11-,12-,13+/m0/s1
InChIKeyBCCOFNDPPMWOLJ-RWMBFGLXSA-N
XLogP3.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.46
LogP ≤ 53.04
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

(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
(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 10890036
(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
ethyl (E)-3-[(4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 101472099
(4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-4-(methoxymethoxy)cyclohex-2-en-1-one
CID 101576209
[(1S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-4-oxocyclohex-2-en-1-yl] acetate
CID 102288158
(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 10913556
(3aR,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 11472451
(3aS,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 69463144
2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-trimethylsilyloxymethyl]cyclohex-2-en-1-one
CID 69703995
5-[Tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 85186403

Frequently Asked Questions

What is the IUPAC name of (3aR,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one?
The IUPAC name of (3aR,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one (CID 14679840) is (3aR,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one.
What is the SMILES notation for (3aR,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one?
The canonical SMILES for (3aR,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one is CC1(C)O[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C=CC(=O)[C@@H]2O1.
What is the InChIKey of (3aR,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one?
The InChIKey is BCCOFNDPPMWOLJ-RWMBFGLXSA-N. The full InChI is InChI=1S/C15H26O4Si/c1-14(2,3)20(6,7)19-11-9-8-10(16)12-13(11)18-15(4,5)17-12/h8-9,11-13H,1-7H3/t11-,12-,13+/m0/s1.
What are the key properties of (3aR,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one?
(3aR,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one has a molecular weight of 298.46 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one is sourced from PubChem (CID 14679840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).