(2R,3S)-1,3,5-trimethoxyhept-6-yn-2-ol

C10H18O4 — CID 163702380

IUPAC(2R,3S)-1,3,5-trimethoxyhept-6-yn-2-ol
SMILESC#CC(C[C@H](OC)[C@H](O)COC)OC
InChIInChI=1S/C10H18O4/c1-5-8(13-3)6-10(14-4)9(11)7-12-2/h1,8-11H,6-7H2,2-4H3/t8?,9-,10+/m1/s1
InChIKeySEDXTJUUAOTBJK-XVBQNVSMSA-N
MW202.25 g/mol
LogP0.05
Rot. Bonds7

About (2R,3S)-1,3,5-trimethoxyhept-6-yn-2-ol

(2R,3S)-1,3,5-trimethoxyhept-6-yn-2-ol (PubChem CID 163702380) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is (2R,3S)-1,3,5-trimethoxyhept-6-yn-2-ol.

Molecular Properties

Compound Name(2R,3S)-1,3,5-trimethoxyhept-6-yn-2-ol
PubChem CID163702380
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name(2R,3S)-1,3,5-trimethoxyhept-6-yn-2-ol
SMILESC#CC(C[C@H](OC)[C@H](O)COC)OC
InChIInChI=1S/C10H18O4/c1-5-8(13-3)6-10(14-4)9(11)7-12-2/h1,8-11H,6-7H2,2-4H3/t8?,9-,10+/m1/s1
InChIKeySEDXTJUUAOTBJK-XVBQNVSMSA-N
XLogP0.05
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,3S)-1,3,5-trimethoxyhept-6-yn-2-ol 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

1,3-dimethoxyhexan-2-ol
CID 116711716
4-hydroxy-3,5-dimethoxypentanal
CID 18716519
(4R)-4-hydroxy-3,5-dimethoxypentanal
CID 88555944
1-methoxybut-3-yn-2-ylphosphane
CID 123631279
(2R,3R,4S,5S)-1,2,4,5,6-pentamethoxyhexan-3-ol
CID 15689262
(2R,4R)-1,2,3,4,5-pentamethoxypentane
CID 90327969
(3R)-3-methoxypent-4-ynoic acid
CID 10606755
[(2S,3R,4R,5R)-5-hydroxy-2,3,4,6-tetramethoxyhexyl] acetate
CID 14825854
(2R,3R,4S,5R)-5,6-dimethoxyhexane-1,2,3,4-tetrol
CID 88961080
1,1-diamino-3-methoxypropan-2-ol
CID 126732231
1,5-dimethoxypentane-2,4-diol
CID 88937884
1,3-dimethoxy-4,4-dimethylpentan-2-ol
CID 116713162

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-1,3,5-trimethoxyhept-6-yn-2-ol?
The IUPAC name of (2R,3S)-1,3,5-trimethoxyhept-6-yn-2-ol (CID 163702380) is (2R,3S)-1,3,5-trimethoxyhept-6-yn-2-ol.
What is the SMILES notation for (2R,3S)-1,3,5-trimethoxyhept-6-yn-2-ol?
The canonical SMILES for (2R,3S)-1,3,5-trimethoxyhept-6-yn-2-ol is C#CC(C[C@H](OC)[C@H](O)COC)OC.
What is the InChIKey of (2R,3S)-1,3,5-trimethoxyhept-6-yn-2-ol?
The InChIKey is SEDXTJUUAOTBJK-XVBQNVSMSA-N. The full InChI is InChI=1S/C10H18O4/c1-5-8(13-3)6-10(14-4)9(11)7-12-2/h1,8-11H,6-7H2,2-4H3/t8?,9-,10+/m1/s1.
What are the key properties of (2R,3S)-1,3,5-trimethoxyhept-6-yn-2-ol?
(2R,3S)-1,3,5-trimethoxyhept-6-yn-2-ol has a molecular weight of 202.25 g/mol, XLogP of 0.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-1,3,5-trimethoxyhept-6-yn-2-ol is sourced from PubChem (CID 163702380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).