8-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-2-(difluoromethyl)-9-methoxy-4-(3-methylbutoxy)-12H-benzo[b][1,5]benzodioxocin-10-one

C32H46F2O6Si — CID 58749085

IUPAC8-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-2-(difluoromethyl)-9-methoxy-4-(3-methylbutoxy)-12H-benzo[b][1,5]benzodioxocin-10-one
SMILESCOc1c([C@H](CC(C)C)O[Si](C)(C)C(C)(C)C)ccc2c1C(=O)OCc1cc(C(F)F)cc(OCCC(C)C)c1O2
InChIInChI=1S/C32H46F2O6Si/c1-19(2)13-14-37-26-17-21(30(33)34)16-22-18-38-31(35)27-24(39-28(22)26)12-11-23(29(27)36-8)25(15-20(3)4)40-41(9,10)32(5,6)7/h11-12,16-17,19-20,25,30H,13-15,18H2,1-10H3/t25-/m0/s1
InChIKeyYCRUBMVZJCWXBZ-VWLOTQADSA-N
MW592.80 g/mol
LogP9.63
Rot. Bonds11

About 8-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-2-(difluoromethyl)-9-methoxy-4-(3-methylbutoxy)-12H-benzo[b][1,5]benzodioxocin-10-one

8-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-2-(difluoromethyl)-9-methoxy-4-(3-methylbutoxy)-12H-benzo[b][1,5]benzodioxocin-10-one (PubChem CID 58749085) has the molecular formula C32H46F2O6Si and a molecular weight of 592.80 g/mol. Its IUPAC name is 8-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-2-(difluoromethyl)-9-methoxy-4-(3-methylbutoxy)-12H-benzo[b][1,5]benzodioxocin-10-one.

Molecular Properties

Compound Name8-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-2-(difluoromethyl)-9-methoxy-4-(3-methylbutoxy)-12H-benzo[b][1,5]benzodioxocin-10-one
PubChem CID58749085
Molecular FormulaC32H46F2O6Si
Molecular Weight592.80 g/mol
Exact Mass592.30
IUPAC Name8-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-2-(difluoromethyl)-9-methoxy-4-(3-methylbutoxy)-12H-benzo[b][1,5]benzodioxocin-10-one
SMILESCOc1c([C@H](CC(C)C)O[Si](C)(C)C(C)(C)C)ccc2c1C(=O)OCc1cc(C(F)F)cc(OCCC(C)C)c1O2
InChIInChI=1S/C32H46F2O6Si/c1-19(2)13-14-37-26-17-21(30(33)34)16-22-18-38-31(35)27-24(39-28(22)26)12-11-23(29(27)36-8)25(15-20(3)4)40-41(9,10)32(5,6)7/h11-12,16-17,19-20,25,30H,13-15,18H2,1-10H3/t25-/m0/s1
InChIKeyYCRUBMVZJCWXBZ-VWLOTQADSA-N
XLogP9.63
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.80
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-2-(difluoromethyl)-9-methoxy-4-(3-methylbutoxy)-12H-benzo[b][1,5]benzodioxocin-10-one?
The IUPAC name of 8-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-2-(difluoromethyl)-9-methoxy-4-(3-methylbutoxy)-12H-benzo[b][1,5]benzodioxocin-10-one (CID 58749085) is 8-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-2-(difluoromethyl)-9-methoxy-4-(3-methylbutoxy)-12H-benzo[b][1,5]benzodioxocin-10-one.
What is the SMILES notation for 8-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-2-(difluoromethyl)-9-methoxy-4-(3-methylbutoxy)-12H-benzo[b][1,5]benzodioxocin-10-one?
The canonical SMILES for 8-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-2-(difluoromethyl)-9-methoxy-4-(3-methylbutoxy)-12H-benzo[b][1,5]benzodioxocin-10-one is COc1c([C@H](CC(C)C)O[Si](C)(C)C(C)(C)C)ccc2c1C(=O)OCc1cc(C(F)F)cc(OCCC(C)C)c1O2.
What is the InChIKey of 8-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-2-(difluoromethyl)-9-methoxy-4-(3-methylbutoxy)-12H-benzo[b][1,5]benzodioxocin-10-one?
The InChIKey is YCRUBMVZJCWXBZ-VWLOTQADSA-N. The full InChI is InChI=1S/C32H46F2O6Si/c1-19(2)13-14-37-26-17-21(30(33)34)16-22-18-38-31(35)27-24(39-28(22)26)12-11-23(29(27)36-8)25(15-20(3)4)40-41(9,10)32(5,6)7/h11-12,16-17,19-20,25,30H,13-15,18H2,1-10H3/t25-/m0/s1.
What are the key properties of 8-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-2-(difluoromethyl)-9-methoxy-4-(3-methylbutoxy)-12H-benzo[b][1,5]benzodioxocin-10-one?
8-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-2-(difluoromethyl)-9-methoxy-4-(3-methylbutoxy)-12H-benzo[b][1,5]benzodioxocin-10-one has a molecular weight of 592.80 g/mol, XLogP of 9.63, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-2-(difluoromethyl)-9-methoxy-4-(3-methylbutoxy)-12H-benzo[b][1,5]benzodioxocin-10-one is sourced from PubChem (CID 58749085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).