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

C18H34O6Si — CID 12987020

IUPAC(2S,3S,4aR,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxin-6-one
SMILESCO[C@@]1(C)O[C@H]2[C@@H](CC(=O)C[C@H]2O[Si](C)(C)C(C)(C)C)O[C@]1(C)OC
InChIInChI=1S/C18H34O6Si/c1-16(2,3)25(8,9)24-14-11-12(19)10-13-15(14)23-18(5,21-7)17(4,20-6)22-13/h13-15H,10-11H2,1-9H3/t13-,14-,15+,17+,18+/m1/s1
InChIKeyBRKHCWFBNASGFN-YONAWACDSA-N
MW374.55 g/mol
LogP3.25
Rot. Bonds4

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

(2S,3S,4aR,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxin-6-one (PubChem CID 12987020) has the molecular formula C18H34O6Si and a molecular weight of 374.55 g/mol. Its IUPAC name is (2S,3S,4aR,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxin-6-one.

Molecular Properties

Compound Name(2S,3S,4aR,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxin-6-one
PubChem CID12987020
Molecular FormulaC18H34O6Si
Molecular Weight374.55 g/mol
Exact Mass374.21
IUPAC Name(2S,3S,4aR,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxin-6-one
SMILESCO[C@@]1(C)O[C@H]2[C@@H](CC(=O)C[C@H]2O[Si](C)(C)C(C)(C)C)O[C@]1(C)OC
InChIInChI=1S/C18H34O6Si/c1-16(2,3)25(8,9)24-14-11-12(19)10-13-15(14)23-18(5,21-7)17(4,20-6)22-13/h13-15H,10-11H2,1-9H3/t13-,14-,15+,17+,18+/m1/s1
InChIKeyBRKHCWFBNASGFN-YONAWACDSA-N
XLogP3.25
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.55
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

cis-(3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)cyclohexan-1-one
CID 10019424
trans-(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)cyclohexan-1-one
CID 69112787
(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
3-[Tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)cyclohexan-1-one
CID 18471535

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4aR,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxin-6-one?
The IUPAC name of (2S,3S,4aR,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxin-6-one (CID 12987020) is (2S,3S,4aR,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxin-6-one.
What is the SMILES notation for (2S,3S,4aR,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxin-6-one?
The canonical SMILES for (2S,3S,4aR,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxin-6-one is CO[C@@]1(C)O[C@H]2[C@@H](CC(=O)C[C@H]2O[Si](C)(C)C(C)(C)C)O[C@]1(C)OC.
What is the InChIKey of (2S,3S,4aR,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxin-6-one?
The InChIKey is BRKHCWFBNASGFN-YONAWACDSA-N. The full InChI is InChI=1S/C18H34O6Si/c1-16(2,3)25(8,9)24-14-11-12(19)10-13-15(14)23-18(5,21-7)17(4,20-6)22-13/h13-15H,10-11H2,1-9H3/t13-,14-,15+,17+,18+/m1/s1.
What are the key properties of (2S,3S,4aR,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxin-6-one?
(2S,3S,4aR,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxin-6-one has a molecular weight of 374.55 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4aR,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxin-6-one is sourced from PubChem (CID 12987020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).