(2S,3S)-5-bromo-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-3-en-2-yl]hex-5-ene-1,3-diol

C18H35BrO3Si — CID 101019742

IUPAC(2S,3S)-5-bromo-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-3-en-2-yl]hex-5-ene-1,3-diol
SMILESC=C(Br)C[C@H](O)[C@H](CO)C(C)(C)/C=C/CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H35BrO3Si/c1-14(19)12-16(21)15(13-20)18(5,6)10-9-11-22-23(7,8)17(2,3)4/h9-10,15-16,20-21H,1,11-13H2,2-8H3/b10-9+/t15-,16-/m0/s1
InChIKeyDTCSUKSFRBBMLN-IGXNXKSNSA-N
MW407.47 g/mol
LogP4.86
Rot. Bonds9

About (2S,3S)-5-bromo-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-3-en-2-yl]hex-5-ene-1,3-diol

(2S,3S)-5-bromo-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-3-en-2-yl]hex-5-ene-1,3-diol (PubChem CID 101019742) has the molecular formula C18H35BrO3Si and a molecular weight of 407.47 g/mol. Its IUPAC name is (2S,3S)-5-bromo-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-3-en-2-yl]hex-5-ene-1,3-diol.

Molecular Properties

Compound Name(2S,3S)-5-bromo-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-3-en-2-yl]hex-5-ene-1,3-diol
PubChem CID101019742
Molecular FormulaC18H35BrO3Si
Molecular Weight407.47 g/mol
Exact Mass406.15
IUPAC Name(2S,3S)-5-bromo-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-3-en-2-yl]hex-5-ene-1,3-diol
SMILESC=C(Br)C[C@H](O)[C@H](CO)C(C)(C)/C=C/CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H35BrO3Si/c1-14(19)12-16(21)15(13-20)18(5,6)10-9-11-22-23(7,8)17(2,3)4/h9-10,15-16,20-21H,1,11-13H2,2-8H3/b10-9+/t15-,16-/m0/s1
InChIKeyDTCSUKSFRBBMLN-IGXNXKSNSA-N
XLogP4.86
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (2S,3S)-5-bromo-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-3-en-2-yl]hex-5-ene-1,3-diol?
The IUPAC name of (2S,3S)-5-bromo-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-3-en-2-yl]hex-5-ene-1,3-diol (CID 101019742) is (2S,3S)-5-bromo-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-3-en-2-yl]hex-5-ene-1,3-diol.
What is the SMILES notation for (2S,3S)-5-bromo-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-3-en-2-yl]hex-5-ene-1,3-diol?
The canonical SMILES for (2S,3S)-5-bromo-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-3-en-2-yl]hex-5-ene-1,3-diol is C=C(Br)C[C@H](O)[C@H](CO)C(C)(C)/C=C/CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2S,3S)-5-bromo-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-3-en-2-yl]hex-5-ene-1,3-diol?
The InChIKey is DTCSUKSFRBBMLN-IGXNXKSNSA-N. The full InChI is InChI=1S/C18H35BrO3Si/c1-14(19)12-16(21)15(13-20)18(5,6)10-9-11-22-23(7,8)17(2,3)4/h9-10,15-16,20-21H,1,11-13H2,2-8H3/b10-9+/t15-,16-/m0/s1.
What are the key properties of (2S,3S)-5-bromo-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-3-en-2-yl]hex-5-ene-1,3-diol?
(2S,3S)-5-bromo-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-3-en-2-yl]hex-5-ene-1,3-diol has a molecular weight of 407.47 g/mol, XLogP of 4.86, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-5-bromo-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-3-en-2-yl]hex-5-ene-1,3-diol is sourced from PubChem (CID 101019742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).