tert-butyl-[(3R,4S)-1,1-dibromo-4-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyhepta-1,6-dien-3-yl]oxy-dimethylsilane

C22H40Br2O6Si — CID 11767097

IUPACtert-butyl-[(3R,4S)-1,1-dibromo-4-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyhepta-1,6-dien-3-yl]oxy-dimethylsilane
SMILESC=CC[C@H](O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OC)[C@@H](C=C(Br)Br)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H40Br2O6Si/c1-11-12-15(16(13-17(23)24)30-31(9,10)22(3,4)5)29-21-20(27-8)19(26-7)18(25-6)14(2)28-21/h11,13-16,18-21H,1,12H2,2-10H3/t14-,15-,16+,18-,19+,20+,21-/m0/s1
InChIKeyKXNULOJAKYNQMO-KBONVHAXSA-N
MW588.45 g/mol
LogP5.76
Rot. Bonds11

About tert-butyl-[(3R,4S)-1,1-dibromo-4-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyhepta-1,6-dien-3-yl]oxy-dimethylsilane

tert-butyl-[(3R,4S)-1,1-dibromo-4-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyhepta-1,6-dien-3-yl]oxy-dimethylsilane (PubChem CID 11767097) has the molecular formula C22H40Br2O6Si and a molecular weight of 588.45 g/mol. Its IUPAC name is tert-butyl-[(3R,4S)-1,1-dibromo-4-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyhepta-1,6-dien-3-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(3R,4S)-1,1-dibromo-4-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyhepta-1,6-dien-3-yl]oxy-dimethylsilane
PubChem CID11767097
Molecular FormulaC22H40Br2O6Si
Molecular Weight588.45 g/mol
Exact Mass586.10
IUPAC Nametert-butyl-[(3R,4S)-1,1-dibromo-4-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyhepta-1,6-dien-3-yl]oxy-dimethylsilane
SMILESC=CC[C@H](O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OC)[C@@H](C=C(Br)Br)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H40Br2O6Si/c1-11-12-15(16(13-17(23)24)30-31(9,10)22(3,4)5)29-21-20(27-8)19(26-7)18(25-6)14(2)28-21/h11,13-16,18-21H,1,12H2,2-10H3/t14-,15-,16+,18-,19+,20+,21-/m0/s1
InChIKeyKXNULOJAKYNQMO-KBONVHAXSA-N
XLogP5.76
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.45
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3R,4S)-1,1-dibromo-4-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyhepta-1,6-dien-3-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(3R,4S)-1,1-dibromo-4-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyhepta-1,6-dien-3-yl]oxy-dimethylsilane (CID 11767097) is tert-butyl-[(3R,4S)-1,1-dibromo-4-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyhepta-1,6-dien-3-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(3R,4S)-1,1-dibromo-4-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyhepta-1,6-dien-3-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(3R,4S)-1,1-dibromo-4-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyhepta-1,6-dien-3-yl]oxy-dimethylsilane is C=CC[C@H](O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OC)[C@@H](C=C(Br)Br)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(3R,4S)-1,1-dibromo-4-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyhepta-1,6-dien-3-yl]oxy-dimethylsilane?
The InChIKey is KXNULOJAKYNQMO-KBONVHAXSA-N. The full InChI is InChI=1S/C22H40Br2O6Si/c1-11-12-15(16(13-17(23)24)30-31(9,10)22(3,4)5)29-21-20(27-8)19(26-7)18(25-6)14(2)28-21/h11,13-16,18-21H,1,12H2,2-10H3/t14-,15-,16+,18-,19+,20+,21-/m0/s1.
What are the key properties of tert-butyl-[(3R,4S)-1,1-dibromo-4-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyhepta-1,6-dien-3-yl]oxy-dimethylsilane?
tert-butyl-[(3R,4S)-1,1-dibromo-4-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyhepta-1,6-dien-3-yl]oxy-dimethylsilane has a molecular weight of 588.45 g/mol, XLogP of 5.76, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3R,4S)-1,1-dibromo-4-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyhepta-1,6-dien-3-yl]oxy-dimethylsilane is sourced from PubChem (CID 11767097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).