(2S,3R)-10-methylundec-9-en-4,6-diyne-2,3,8-triol

C12H16O3 — CID 53317968

IUPAC(2S,3R)-10-methylundec-9-en-4,6-diyne-2,3,8-triol
SMILESCC(C)=CC(O)C#CC#C[C@@H](O)[C@H](C)O
InChIInChI=1S/C12H16O3/c1-9(2)8-11(14)6-4-5-7-12(15)10(3)13/h8,10-15H,1-3H3/t10-,11?,12+/m0/s1
InChIKeyOKPRDFLKKLSGAZ-ASKATJPDSA-N
MW208.26 g/mol
LogP0.06
Rot. Bonds2

About (2S,3R)-10-methylundec-9-en-4,6-diyne-2,3,8-triol

(2S,3R)-10-methylundec-9-en-4,6-diyne-2,3,8-triol (PubChem CID 53317968) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (2S,3R)-10-methylundec-9-en-4,6-diyne-2,3,8-triol.

Molecular Properties

Compound Name(2S,3R)-10-methylundec-9-en-4,6-diyne-2,3,8-triol
PubChem CID53317968
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(2S,3R)-10-methylundec-9-en-4,6-diyne-2,3,8-triol
SMILESCC(C)=CC(O)C#CC#C[C@@H](O)[C@H](C)O
InChIInChI=1S/C12H16O3/c1-9(2)8-11(14)6-4-5-7-12(15)10(3)13/h8,10-15H,1-3H3/t10-,11?,12+/m0/s1
InChIKeyOKPRDFLKKLSGAZ-ASKATJPDSA-N
XLogP0.06
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-10-methylundec-9-en-4,6-diyne-2,3,8-triol?
The IUPAC name of (2S,3R)-10-methylundec-9-en-4,6-diyne-2,3,8-triol (CID 53317968) is (2S,3R)-10-methylundec-9-en-4,6-diyne-2,3,8-triol.
What is the SMILES notation for (2S,3R)-10-methylundec-9-en-4,6-diyne-2,3,8-triol?
The canonical SMILES for (2S,3R)-10-methylundec-9-en-4,6-diyne-2,3,8-triol is CC(C)=CC(O)C#CC#C[C@@H](O)[C@H](C)O.
What is the InChIKey of (2S,3R)-10-methylundec-9-en-4,6-diyne-2,3,8-triol?
The InChIKey is OKPRDFLKKLSGAZ-ASKATJPDSA-N. The full InChI is InChI=1S/C12H16O3/c1-9(2)8-11(14)6-4-5-7-12(15)10(3)13/h8,10-15H,1-3H3/t10-,11?,12+/m0/s1.
What are the key properties of (2S,3R)-10-methylundec-9-en-4,6-diyne-2,3,8-triol?
(2S,3R)-10-methylundec-9-en-4,6-diyne-2,3,8-triol has a molecular weight of 208.26 g/mol, XLogP of 0.06, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-10-methylundec-9-en-4,6-diyne-2,3,8-triol is sourced from PubChem (CID 53317968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).