(1R,2R,5S,6S)-4-bromo-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-3-ene-1,2-diol

C18H37BrO4Si2 — CID 10599787

IUPAC(1R,2R,5S,6S)-4-bromo-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-3-ene-1,2-diol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@H](O)C=C(Br)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H37BrO4Si2/c1-17(2,3)24(7,8)22-15-12(19)11-13(20)14(21)16(15)23-25(9,10)18(4,5)6/h11,13-16,20-21H,1-10H3/t13-,14-,15-,16+/m1/s1
InChIKeySDOBNDYQZJZHSY-FPCVCCKLSA-N
MW453.57 g/mol
LogP4.78
Rot. Bonds4

About (1R,2R,5S,6S)-4-bromo-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-3-ene-1,2-diol

(1R,2R,5S,6S)-4-bromo-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-3-ene-1,2-diol (PubChem CID 10599787) has the molecular formula C18H37BrO4Si2 and a molecular weight of 453.57 g/mol. Its IUPAC name is (1R,2R,5S,6S)-4-bromo-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-3-ene-1,2-diol.

Molecular Properties

Compound Name(1R,2R,5S,6S)-4-bromo-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-3-ene-1,2-diol
PubChem CID10599787
Molecular FormulaC18H37BrO4Si2
Molecular Weight453.57 g/mol
Exact Mass452.14
IUPAC Name(1R,2R,5S,6S)-4-bromo-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-3-ene-1,2-diol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@H](O)C=C(Br)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H37BrO4Si2/c1-17(2,3)24(7,8)22-15-12(19)11-13(20)14(21)16(15)23-25(9,10)18(4,5)6/h11,13-16,20-21H,1-10H3/t13-,14-,15-,16+/m1/s1
InChIKeySDOBNDYQZJZHSY-FPCVCCKLSA-N
XLogP4.78
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (1R,2R,5S,6S)-4-bromo-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-3-ene-1,2-diol?
The IUPAC name of (1R,2R,5S,6S)-4-bromo-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-3-ene-1,2-diol (CID 10599787) is (1R,2R,5S,6S)-4-bromo-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-3-ene-1,2-diol.
What is the SMILES notation for (1R,2R,5S,6S)-4-bromo-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-3-ene-1,2-diol?
The canonical SMILES for (1R,2R,5S,6S)-4-bromo-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-3-ene-1,2-diol is CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@H](O)C=C(Br)[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1R,2R,5S,6S)-4-bromo-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-3-ene-1,2-diol?
The InChIKey is SDOBNDYQZJZHSY-FPCVCCKLSA-N. The full InChI is InChI=1S/C18H37BrO4Si2/c1-17(2,3)24(7,8)22-15-12(19)11-13(20)14(21)16(15)23-25(9,10)18(4,5)6/h11,13-16,20-21H,1-10H3/t13-,14-,15-,16+/m1/s1.
What are the key properties of (1R,2R,5S,6S)-4-bromo-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-3-ene-1,2-diol?
(1R,2R,5S,6S)-4-bromo-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-3-ene-1,2-diol has a molecular weight of 453.57 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,6S)-4-bromo-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-3-ene-1,2-diol is sourced from PubChem (CID 10599787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).