(2R,3R,4aS,5R,6S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-6-(methoxymethoxy)-2,3,7-trimethyl-5,6,7,8a-tetrahydro-4aH-benzo[b][1,4]dioxin-8-one

C21H40O8Si — CID 11476427

IUPAC(2R,3R,4aS,5R,6S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-6-(methoxymethoxy)-2,3,7-trimethyl-5,6,7,8a-tetrahydro-4aH-benzo[b][1,4]dioxin-8-one
SMILESCOCO[C@H]1C(C)C(=O)[C@H]2O[C@@](C)(OC)[C@](C)(OC)O[C@@H]2[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H40O8Si/c1-13-14(22)16-17(28-21(6,25-9)20(5,24-8)27-16)18(15(13)26-12-23-7)29-30(10,11)19(2,3)4/h13,15-18H,12H2,1-11H3/t13?,15-,16+,17-,18+,20+,21+/m0/s1
InChIKeyXPWMAUUBOBKIBV-NSOPZWIFSA-N
MW448.63 g/mol
LogP3.09
Rot. Bonds7

About (2R,3R,4aS,5R,6S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-6-(methoxymethoxy)-2,3,7-trimethyl-5,6,7,8a-tetrahydro-4aH-benzo[b][1,4]dioxin-8-one

(2R,3R,4aS,5R,6S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-6-(methoxymethoxy)-2,3,7-trimethyl-5,6,7,8a-tetrahydro-4aH-benzo[b][1,4]dioxin-8-one (PubChem CID 11476427) has the molecular formula C21H40O8Si and a molecular weight of 448.63 g/mol. Its IUPAC name is (2R,3R,4aS,5R,6S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-6-(methoxymethoxy)-2,3,7-trimethyl-5,6,7,8a-tetrahydro-4aH-benzo[b][1,4]dioxin-8-one.

Molecular Properties

Compound Name(2R,3R,4aS,5R,6S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-6-(methoxymethoxy)-2,3,7-trimethyl-5,6,7,8a-tetrahydro-4aH-benzo[b][1,4]dioxin-8-one
PubChem CID11476427
Molecular FormulaC21H40O8Si
Molecular Weight448.63 g/mol
Exact Mass448.25
IUPAC Name(2R,3R,4aS,5R,6S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-6-(methoxymethoxy)-2,3,7-trimethyl-5,6,7,8a-tetrahydro-4aH-benzo[b][1,4]dioxin-8-one
SMILESCOCO[C@H]1C(C)C(=O)[C@H]2O[C@@](C)(OC)[C@](C)(OC)O[C@@H]2[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H40O8Si/c1-13-14(22)16-17(28-21(6,25-9)20(5,24-8)27-16)18(15(13)26-12-23-7)29-30(10,11)19(2,3)4/h13,15-18H,12H2,1-11H3/t13?,15-,16+,17-,18+,20+,21+/m0/s1
InChIKeyXPWMAUUBOBKIBV-NSOPZWIFSA-N
XLogP3.09
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.63
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,3R,4aS,5R,6S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-6-(methoxymethoxy)-2,3,7-trimethyl-5,6,7,8a-tetrahydro-4aH-benzo[b][1,4]dioxin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4aS,5R,6S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-6-(methoxymethoxy)-2,3,7-trimethyl-5,6,7,8a-tetrahydro-4aH-benzo[b][1,4]dioxin-8-one?
The IUPAC name of (2R,3R,4aS,5R,6S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-6-(methoxymethoxy)-2,3,7-trimethyl-5,6,7,8a-tetrahydro-4aH-benzo[b][1,4]dioxin-8-one (CID 11476427) is (2R,3R,4aS,5R,6S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-6-(methoxymethoxy)-2,3,7-trimethyl-5,6,7,8a-tetrahydro-4aH-benzo[b][1,4]dioxin-8-one.
What is the SMILES notation for (2R,3R,4aS,5R,6S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-6-(methoxymethoxy)-2,3,7-trimethyl-5,6,7,8a-tetrahydro-4aH-benzo[b][1,4]dioxin-8-one?
The canonical SMILES for (2R,3R,4aS,5R,6S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-6-(methoxymethoxy)-2,3,7-trimethyl-5,6,7,8a-tetrahydro-4aH-benzo[b][1,4]dioxin-8-one is COCO[C@H]1C(C)C(=O)[C@H]2O[C@@](C)(OC)[C@](C)(OC)O[C@@H]2[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2R,3R,4aS,5R,6S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-6-(methoxymethoxy)-2,3,7-trimethyl-5,6,7,8a-tetrahydro-4aH-benzo[b][1,4]dioxin-8-one?
The InChIKey is XPWMAUUBOBKIBV-NSOPZWIFSA-N. The full InChI is InChI=1S/C21H40O8Si/c1-13-14(22)16-17(28-21(6,25-9)20(5,24-8)27-16)18(15(13)26-12-23-7)29-30(10,11)19(2,3)4/h13,15-18H,12H2,1-11H3/t13?,15-,16+,17-,18+,20+,21+/m0/s1.
What are the key properties of (2R,3R,4aS,5R,6S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-6-(methoxymethoxy)-2,3,7-trimethyl-5,6,7,8a-tetrahydro-4aH-benzo[b][1,4]dioxin-8-one?
(2R,3R,4aS,5R,6S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-6-(methoxymethoxy)-2,3,7-trimethyl-5,6,7,8a-tetrahydro-4aH-benzo[b][1,4]dioxin-8-one has a molecular weight of 448.63 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4aS,5R,6S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-6-(methoxymethoxy)-2,3,7-trimethyl-5,6,7,8a-tetrahydro-4aH-benzo[b][1,4]dioxin-8-one is sourced from PubChem (CID 11476427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).