2-[2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]oxy-6-hydroxyphenyl]benzene-1,3-diol

C22H32O5Si — CID 11795537

IUPAC2-[2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]oxy-6-hydroxyphenyl]benzene-1,3-diol
SMILESC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)Oc1cccc(O)c1-c1c(O)cccc1O
InChIInChI=1S/C22H32O5Si/c1-14(15(2)27-28(6,7)22(3,4)5)26-19-13-9-12-18(25)21(19)20-16(23)10-8-11-17(20)24/h8-15,23-25H,1-7H3/t14-,15+/m1/s1
InChIKeyRJMLAWBGRPPHCS-CABCVRRESA-N
MW404.58 g/mol
LogP5.65
Rot. Bonds6

About 2-[2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]oxy-6-hydroxyphenyl]benzene-1,3-diol

2-[2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]oxy-6-hydroxyphenyl]benzene-1,3-diol (PubChem CID 11795537) has the molecular formula C22H32O5Si and a molecular weight of 404.58 g/mol. Its IUPAC name is 2-[2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]oxy-6-hydroxyphenyl]benzene-1,3-diol.

Molecular Properties

Compound Name2-[2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]oxy-6-hydroxyphenyl]benzene-1,3-diol
PubChem CID11795537
Molecular FormulaC22H32O5Si
Molecular Weight404.58 g/mol
Exact Mass404.20
IUPAC Name2-[2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]oxy-6-hydroxyphenyl]benzene-1,3-diol
SMILESC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)Oc1cccc(O)c1-c1c(O)cccc1O
InChIInChI=1S/C22H32O5Si/c1-14(15(2)27-28(6,7)22(3,4)5)26-19-13-9-12-18(25)21(19)20-16(23)10-8-11-17(20)24/h8-15,23-25H,1-7H3/t14-,15+/m1/s1
InChIKeyRJMLAWBGRPPHCS-CABCVRRESA-N
XLogP5.65
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.58
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 2-[2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]oxy-6-hydroxyphenyl]benzene-1,3-diol?
The IUPAC name of 2-[2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]oxy-6-hydroxyphenyl]benzene-1,3-diol (CID 11795537) is 2-[2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]oxy-6-hydroxyphenyl]benzene-1,3-diol.
What is the SMILES notation for 2-[2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]oxy-6-hydroxyphenyl]benzene-1,3-diol?
The canonical SMILES for 2-[2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]oxy-6-hydroxyphenyl]benzene-1,3-diol is C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)Oc1cccc(O)c1-c1c(O)cccc1O.
What is the InChIKey of 2-[2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]oxy-6-hydroxyphenyl]benzene-1,3-diol?
The InChIKey is RJMLAWBGRPPHCS-CABCVRRESA-N. The full InChI is InChI=1S/C22H32O5Si/c1-14(15(2)27-28(6,7)22(3,4)5)26-19-13-9-12-18(25)21(19)20-16(23)10-8-11-17(20)24/h8-15,23-25H,1-7H3/t14-,15+/m1/s1.
What are the key properties of 2-[2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]oxy-6-hydroxyphenyl]benzene-1,3-diol?
2-[2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]oxy-6-hydroxyphenyl]benzene-1,3-diol has a molecular weight of 404.58 g/mol, XLogP of 5.65, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]oxy-6-hydroxyphenyl]benzene-1,3-diol is sourced from PubChem (CID 11795537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).