(2R,3R,4aR,8R,8aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(ethoxymethoxy)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-5-one

C22H40O8Si — CID 53497019

IUPAC(2R,3R,4aR,8R,8aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(ethoxymethoxy)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-5-one
SMILESCCOCO[C@@H]1C(CO[Si](C)(C)C(C)(C)C)=CC(=O)[C@@H]2O[C@@](C)(OC)[C@](C)(OC)O[C@@H]12
InChIInChI=1S/C22H40O8Si/c1-11-26-14-27-17-15(13-28-31(9,10)20(2,3)4)12-16(23)18-19(17)30-22(6,25-8)21(5,24-7)29-18/h12,17-19H,11,13-14H2,1-10H3/t17-,18+,19+,21-,22-/m1/s1
InChIKeyIZGZFSMUOHYHLH-YUQCVWRMSA-N
MW460.64 g/mol
LogP3.41
Rot. Bonds9

About (2R,3R,4aR,8R,8aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(ethoxymethoxy)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-5-one

(2R,3R,4aR,8R,8aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(ethoxymethoxy)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-5-one (PubChem CID 53497019) has the molecular formula C22H40O8Si and a molecular weight of 460.64 g/mol. Its IUPAC name is (2R,3R,4aR,8R,8aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(ethoxymethoxy)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-5-one.

Molecular Properties

Compound Name(2R,3R,4aR,8R,8aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(ethoxymethoxy)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-5-one
PubChem CID53497019
Molecular FormulaC22H40O8Si
Molecular Weight460.64 g/mol
Exact Mass460.25
IUPAC Name(2R,3R,4aR,8R,8aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(ethoxymethoxy)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-5-one
SMILESCCOCO[C@@H]1C(CO[Si](C)(C)C(C)(C)C)=CC(=O)[C@@H]2O[C@@](C)(OC)[C@](C)(OC)O[C@@H]12
InChIInChI=1S/C22H40O8Si/c1-11-26-14-27-17-15(13-28-31(9,10)20(2,3)4)12-16(23)18-19(17)30-22(6,25-8)21(5,24-7)29-18/h12,17-19H,11,13-14H2,1-10H3/t17-,18+,19+,21-,22-/m1/s1
InChIKeyIZGZFSMUOHYHLH-YUQCVWRMSA-N
XLogP3.41
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.64
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4aR,8R,8aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(ethoxymethoxy)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-5-one?
The IUPAC name of (2R,3R,4aR,8R,8aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(ethoxymethoxy)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-5-one (CID 53497019) is (2R,3R,4aR,8R,8aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(ethoxymethoxy)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-5-one.
What is the SMILES notation for (2R,3R,4aR,8R,8aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(ethoxymethoxy)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-5-one?
The canonical SMILES for (2R,3R,4aR,8R,8aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(ethoxymethoxy)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-5-one is CCOCO[C@@H]1C(CO[Si](C)(C)C(C)(C)C)=CC(=O)[C@@H]2O[C@@](C)(OC)[C@](C)(OC)O[C@@H]12.
What is the InChIKey of (2R,3R,4aR,8R,8aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(ethoxymethoxy)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-5-one?
The InChIKey is IZGZFSMUOHYHLH-YUQCVWRMSA-N. The full InChI is InChI=1S/C22H40O8Si/c1-11-26-14-27-17-15(13-28-31(9,10)20(2,3)4)12-16(23)18-19(17)30-22(6,25-8)21(5,24-7)29-18/h12,17-19H,11,13-14H2,1-10H3/t17-,18+,19+,21-,22-/m1/s1.
What are the key properties of (2R,3R,4aR,8R,8aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(ethoxymethoxy)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-5-one?
(2R,3R,4aR,8R,8aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(ethoxymethoxy)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-5-one has a molecular weight of 460.64 g/mol, XLogP of 3.41, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4aR,8R,8aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(ethoxymethoxy)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-5-one is sourced from PubChem (CID 53497019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).