(3Z,5R,7R,8E)-4-bromo-8-[tri(propan-2-yl)silyloxymethyl]undeca-3,8-diene-5,7-diol

C21H41BrO3Si — CID 11465079

IUPAC(3Z,5R,7R,8E)-4-bromo-8-[tri(propan-2-yl)silyloxymethyl]undeca-3,8-diene-5,7-diol
SMILESCC/C=C(\Br)[C@H](O)C[C@@H](O)/C(=C/CC)CO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C21H41BrO3Si/c1-9-11-18(20(23)13-21(24)19(22)12-10-2)14-25-26(15(3)4,16(5)6)17(7)8/h11-12,15-17,20-21,23-24H,9-10,13-14H2,1-8H3/b18-11+,19-12-/t20-,21-/m1/s1
InChIKeyHGZYCCQHSSMXEC-CUUBAFHJSA-N
MW449.55 g/mol
LogP6.32
Rot. Bonds12

About (3Z,5R,7R,8E)-4-bromo-8-[tri(propan-2-yl)silyloxymethyl]undeca-3,8-diene-5,7-diol

(3Z,5R,7R,8E)-4-bromo-8-[tri(propan-2-yl)silyloxymethyl]undeca-3,8-diene-5,7-diol (PubChem CID 11465079) has the molecular formula C21H41BrO3Si and a molecular weight of 449.55 g/mol. Its IUPAC name is (3Z,5R,7R,8E)-4-bromo-8-[tri(propan-2-yl)silyloxymethyl]undeca-3,8-diene-5,7-diol.

Molecular Properties

Compound Name(3Z,5R,7R,8E)-4-bromo-8-[tri(propan-2-yl)silyloxymethyl]undeca-3,8-diene-5,7-diol
PubChem CID11465079
Molecular FormulaC21H41BrO3Si
Molecular Weight449.55 g/mol
Exact Mass448.20
IUPAC Name(3Z,5R,7R,8E)-4-bromo-8-[tri(propan-2-yl)silyloxymethyl]undeca-3,8-diene-5,7-diol
SMILESCC/C=C(\Br)[C@H](O)C[C@@H](O)/C(=C/CC)CO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C21H41BrO3Si/c1-9-11-18(20(23)13-21(24)19(22)12-10-2)14-25-26(15(3)4,16(5)6)17(7)8/h11-12,15-17,20-21,23-24H,9-10,13-14H2,1-8H3/b18-11+,19-12-/t20-,21-/m1/s1
InChIKeyHGZYCCQHSSMXEC-CUUBAFHJSA-N
XLogP6.32
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 56.32
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 (3Z,5R,7R,8E)-4-bromo-8-[tri(propan-2-yl)silyloxymethyl]undeca-3,8-diene-5,7-diol?
The IUPAC name of (3Z,5R,7R,8E)-4-bromo-8-[tri(propan-2-yl)silyloxymethyl]undeca-3,8-diene-5,7-diol (CID 11465079) is (3Z,5R,7R,8E)-4-bromo-8-[tri(propan-2-yl)silyloxymethyl]undeca-3,8-diene-5,7-diol.
What is the SMILES notation for (3Z,5R,7R,8E)-4-bromo-8-[tri(propan-2-yl)silyloxymethyl]undeca-3,8-diene-5,7-diol?
The canonical SMILES for (3Z,5R,7R,8E)-4-bromo-8-[tri(propan-2-yl)silyloxymethyl]undeca-3,8-diene-5,7-diol is CC/C=C(\Br)[C@H](O)C[C@@H](O)/C(=C/CC)CO[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of (3Z,5R,7R,8E)-4-bromo-8-[tri(propan-2-yl)silyloxymethyl]undeca-3,8-diene-5,7-diol?
The InChIKey is HGZYCCQHSSMXEC-CUUBAFHJSA-N. The full InChI is InChI=1S/C21H41BrO3Si/c1-9-11-18(20(23)13-21(24)19(22)12-10-2)14-25-26(15(3)4,16(5)6)17(7)8/h11-12,15-17,20-21,23-24H,9-10,13-14H2,1-8H3/b18-11+,19-12-/t20-,21-/m1/s1.
What are the key properties of (3Z,5R,7R,8E)-4-bromo-8-[tri(propan-2-yl)silyloxymethyl]undeca-3,8-diene-5,7-diol?
(3Z,5R,7R,8E)-4-bromo-8-[tri(propan-2-yl)silyloxymethyl]undeca-3,8-diene-5,7-diol has a molecular weight of 449.55 g/mol, XLogP of 6.32, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5R,7R,8E)-4-bromo-8-[tri(propan-2-yl)silyloxymethyl]undeca-3,8-diene-5,7-diol is sourced from PubChem (CID 11465079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).