(6R,7S)-1-cyclohexylocta-2,4-diyne-1,6,7-triol

C14H20O3 — CID 53317969

IUPAC(6R,7S)-1-cyclohexylocta-2,4-diyne-1,6,7-triol
SMILESC[C@H](O)[C@H](O)C#CC#CC(O)C1CCCCC1
InChIInChI=1S/C14H20O3/c1-11(15)13(16)9-5-6-10-14(17)12-7-3-2-4-8-12/h11-17H,2-4,7-8H2,1H3/t11-,13+,14?/m0/s1
InChIKeyVWVPPMSTTCVFIG-MKDGSZCOSA-N
MW236.31 g/mol
LogP0.68
Rot. Bonds2

About (6R,7S)-1-cyclohexylocta-2,4-diyne-1,6,7-triol

(6R,7S)-1-cyclohexylocta-2,4-diyne-1,6,7-triol (PubChem CID 53317969) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (6R,7S)-1-cyclohexylocta-2,4-diyne-1,6,7-triol.

Molecular Properties

Compound Name(6R,7S)-1-cyclohexylocta-2,4-diyne-1,6,7-triol
PubChem CID53317969
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(6R,7S)-1-cyclohexylocta-2,4-diyne-1,6,7-triol
SMILESC[C@H](O)[C@H](O)C#CC#CC(O)C1CCCCC1
InChIInChI=1S/C14H20O3/c1-11(15)13(16)9-5-6-10-14(17)12-7-3-2-4-8-12/h11-17H,2-4,7-8H2,1H3/t11-,13+,14?/m0/s1
InChIKeyVWVPPMSTTCVFIG-MKDGSZCOSA-N
XLogP0.68
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R,7S)-1-cyclohexylocta-2,4-diyne-1,6,7-triol?
The IUPAC name of (6R,7S)-1-cyclohexylocta-2,4-diyne-1,6,7-triol (CID 53317969) is (6R,7S)-1-cyclohexylocta-2,4-diyne-1,6,7-triol.
What is the SMILES notation for (6R,7S)-1-cyclohexylocta-2,4-diyne-1,6,7-triol?
The canonical SMILES for (6R,7S)-1-cyclohexylocta-2,4-diyne-1,6,7-triol is C[C@H](O)[C@H](O)C#CC#CC(O)C1CCCCC1.
What is the InChIKey of (6R,7S)-1-cyclohexylocta-2,4-diyne-1,6,7-triol?
The InChIKey is VWVPPMSTTCVFIG-MKDGSZCOSA-N. The full InChI is InChI=1S/C14H20O3/c1-11(15)13(16)9-5-6-10-14(17)12-7-3-2-4-8-12/h11-17H,2-4,7-8H2,1H3/t11-,13+,14?/m0/s1.
What are the key properties of (6R,7S)-1-cyclohexylocta-2,4-diyne-1,6,7-triol?
(6R,7S)-1-cyclohexylocta-2,4-diyne-1,6,7-triol has a molecular weight of 236.31 g/mol, XLogP of 0.68, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-1-cyclohexylocta-2,4-diyne-1,6,7-triol is sourced from PubChem (CID 53317969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).