(3S,4S)-2-bromooct-1-ene-3,4-diol

C8H15BrO2 — CID 11506830

IUPAC(3S,4S)-2-bromooct-1-ene-3,4-diol
SMILESC=C(Br)[C@@H](O)[C@@H](O)CCCC
InChIInChI=1S/C8H15BrO2/c1-3-4-5-7(10)8(11)6(2)9/h7-8,10-11H,2-5H2,1H3/t7-,8+/m0/s1
InChIKeyJELNAEKYJCNTNF-JGVFFNPUSA-N
MW223.11 g/mol
LogP1.81
Rot. Bonds5

About (3S,4S)-2-bromooct-1-ene-3,4-diol

(3S,4S)-2-bromooct-1-ene-3,4-diol (PubChem CID 11506830) has the molecular formula C8H15BrO2 and a molecular weight of 223.11 g/mol. Its IUPAC name is (3S,4S)-2-bromooct-1-ene-3,4-diol.

Molecular Properties

Compound Name(3S,4S)-2-bromooct-1-ene-3,4-diol
PubChem CID11506830
Molecular FormulaC8H15BrO2
Molecular Weight223.11 g/mol
Exact Mass222.03
IUPAC Name(3S,4S)-2-bromooct-1-ene-3,4-diol
SMILESC=C(Br)[C@@H](O)[C@@H](O)CCCC
InChIInChI=1S/C8H15BrO2/c1-3-4-5-7(10)8(11)6(2)9/h7-8,10-11H,2-5H2,1H3/t7-,8+/m0/s1
InChIKeyJELNAEKYJCNTNF-JGVFFNPUSA-N
XLogP1.81
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.11
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3S,4S)-2-bromooct-1-ene-3,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4S)-octane-3,4-diol
CID 132990515
octadecane-5,9,10,14-tetrol
CID 123917796
6,7-diethyldodecane-5,8-diol
CID 166728697
1,1-dichlorohexan-2-ol
CID 11019309
nonacosane-14,15-diol
CID 91509633
(5R,6S)-dec-1-ene-5,6-diol
CID 10511398
(3R,4R)-3-methyloct-1-en-4-ol
CID 13087267
(5R,6R)-dec-1-ene-5,6-diol
CID 10844929
5-butylundecan-6-ol
CID 89253058
(2R,3R)-1-chloroheptane-2,3-diol
CID 102376959
2-chloro-4-methyloct-1-en-3-ol
CID 54546510
(8S,9S,12R,13R)-icosane-8,9,12,13-tetrol
CID 88872017

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-2-bromooct-1-ene-3,4-diol?
The IUPAC name of (3S,4S)-2-bromooct-1-ene-3,4-diol (CID 11506830) is (3S,4S)-2-bromooct-1-ene-3,4-diol.
What is the SMILES notation for (3S,4S)-2-bromooct-1-ene-3,4-diol?
The canonical SMILES for (3S,4S)-2-bromooct-1-ene-3,4-diol is C=C(Br)[C@@H](O)[C@@H](O)CCCC.
What is the InChIKey of (3S,4S)-2-bromooct-1-ene-3,4-diol?
The InChIKey is JELNAEKYJCNTNF-JGVFFNPUSA-N. The full InChI is InChI=1S/C8H15BrO2/c1-3-4-5-7(10)8(11)6(2)9/h7-8,10-11H,2-5H2,1H3/t7-,8+/m0/s1.
What are the key properties of (3S,4S)-2-bromooct-1-ene-3,4-diol?
(3S,4S)-2-bromooct-1-ene-3,4-diol has a molecular weight of 223.11 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-2-bromooct-1-ene-3,4-diol is sourced from PubChem (CID 11506830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).