(3S,4S,5R)-8-bromo-3-methoxy-5,7-dimethylocta-1,6-dien-4-ol

C11H19BrO2 — CID 123522891

IUPAC(3S,4S,5R)-8-bromo-3-methoxy-5,7-dimethylocta-1,6-dien-4-ol
SMILESC=C[C@H](OC)[C@@H](O)[C@H](C)C=C(C)CBr
InChIInChI=1S/C11H19BrO2/c1-5-10(14-4)11(13)9(3)6-8(2)7-12/h5-6,9-11,13H,1,7H2,2-4H3/t9-,10+,11+/m1/s1
InChIKeyYNZWQDLGJYDJJP-VWYCJHECSA-N
MW263.18 g/mol
LogP2.53
Rot. Bonds6

About (3S,4S,5R)-8-bromo-3-methoxy-5,7-dimethylocta-1,6-dien-4-ol

(3S,4S,5R)-8-bromo-3-methoxy-5,7-dimethylocta-1,6-dien-4-ol (PubChem CID 123522891) has the molecular formula C11H19BrO2 and a molecular weight of 263.18 g/mol. Its IUPAC name is (3S,4S,5R)-8-bromo-3-methoxy-5,7-dimethylocta-1,6-dien-4-ol.

Molecular Properties

Compound Name(3S,4S,5R)-8-bromo-3-methoxy-5,7-dimethylocta-1,6-dien-4-ol
PubChem CID123522891
Molecular FormulaC11H19BrO2
Molecular Weight263.18 g/mol
Exact Mass262.06
IUPAC Name(3S,4S,5R)-8-bromo-3-methoxy-5,7-dimethylocta-1,6-dien-4-ol
SMILESC=C[C@H](OC)[C@@H](O)[C@H](C)C=C(C)CBr
InChIInChI=1S/C11H19BrO2/c1-5-10(14-4)11(13)9(3)6-8(2)7-12/h5-6,9-11,13H,1,7H2,2-4H3/t9-,10+,11+/m1/s1
InChIKeyYNZWQDLGJYDJJP-VWYCJHECSA-N
XLogP2.53
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.18
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,4S,5R)-8-bromo-3-methoxy-5,7-dimethylocta-1,6-dien-4-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-8-bromo-3-methoxy-5,7-dimethylocta-1,6-dien-4-ol?
The IUPAC name of (3S,4S,5R)-8-bromo-3-methoxy-5,7-dimethylocta-1,6-dien-4-ol (CID 123522891) is (3S,4S,5R)-8-bromo-3-methoxy-5,7-dimethylocta-1,6-dien-4-ol.
What is the SMILES notation for (3S,4S,5R)-8-bromo-3-methoxy-5,7-dimethylocta-1,6-dien-4-ol?
The canonical SMILES for (3S,4S,5R)-8-bromo-3-methoxy-5,7-dimethylocta-1,6-dien-4-ol is C=C[C@H](OC)[C@@H](O)[C@H](C)C=C(C)CBr.
What is the InChIKey of (3S,4S,5R)-8-bromo-3-methoxy-5,7-dimethylocta-1,6-dien-4-ol?
The InChIKey is YNZWQDLGJYDJJP-VWYCJHECSA-N. The full InChI is InChI=1S/C11H19BrO2/c1-5-10(14-4)11(13)9(3)6-8(2)7-12/h5-6,9-11,13H,1,7H2,2-4H3/t9-,10+,11+/m1/s1.
What are the key properties of (3S,4S,5R)-8-bromo-3-methoxy-5,7-dimethylocta-1,6-dien-4-ol?
(3S,4S,5R)-8-bromo-3-methoxy-5,7-dimethylocta-1,6-dien-4-ol has a molecular weight of 263.18 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-8-bromo-3-methoxy-5,7-dimethylocta-1,6-dien-4-ol is sourced from PubChem (CID 123522891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).