3-[(2R,3R)-3-(6-phenylhexa-1,3,5-triynyl)oxiran-2-yl]prop-2-enal

C17H10O2 — CID 57154843

IUPAC3-[(2R,3R)-3-(6-phenylhexa-1,3,5-triynyl)oxiran-2-yl]prop-2-enal
SMILESO=CC=C[C@H]1O[C@@H]1C#CC#CC#Cc1ccccc1
InChIInChI=1S/C17H10O2/c18-14-8-13-17-16(19-17)12-7-2-1-4-9-15-10-5-3-6-11-15/h3,5-6,8,10-11,13-14,16-17H/t16-,17-/m1/s1
InChIKeyOKTSPMQVVJFSGM-IAGOWNOFSA-N
MW246.26 g/mol
LogP1.57
Rot. Bonds2

About 3-[(2R,3R)-3-(6-phenylhexa-1,3,5-triynyl)oxiran-2-yl]prop-2-enal

3-[(2R,3R)-3-(6-phenylhexa-1,3,5-triynyl)oxiran-2-yl]prop-2-enal (PubChem CID 57154843) has the molecular formula C17H10O2 and a molecular weight of 246.26 g/mol. Its IUPAC name is 3-[(2R,3R)-3-(6-phenylhexa-1,3,5-triynyl)oxiran-2-yl]prop-2-enal.

Molecular Properties

Compound Name3-[(2R,3R)-3-(6-phenylhexa-1,3,5-triynyl)oxiran-2-yl]prop-2-enal
PubChem CID57154843
Molecular FormulaC17H10O2
Molecular Weight246.26 g/mol
Exact Mass246.07
IUPAC Name3-[(2R,3R)-3-(6-phenylhexa-1,3,5-triynyl)oxiran-2-yl]prop-2-enal
SMILESO=CC=C[C@H]1O[C@@H]1C#CC#CC#Cc1ccccc1
InChIInChI=1S/C17H10O2/c18-14-8-13-17-16(19-17)12-7-2-1-4-9-15-10-5-3-6-11-15/h3,5-6,8,10-11,13-14,16-17H/t16-,17-/m1/s1
InChIKeyOKTSPMQVVJFSGM-IAGOWNOFSA-N
XLogP1.57
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R)-3-(6-phenylhexa-1,3,5-triynyl)oxiran-2-yl]prop-2-enal?
The IUPAC name of 3-[(2R,3R)-3-(6-phenylhexa-1,3,5-triynyl)oxiran-2-yl]prop-2-enal (CID 57154843) is 3-[(2R,3R)-3-(6-phenylhexa-1,3,5-triynyl)oxiran-2-yl]prop-2-enal.
What is the SMILES notation for 3-[(2R,3R)-3-(6-phenylhexa-1,3,5-triynyl)oxiran-2-yl]prop-2-enal?
The canonical SMILES for 3-[(2R,3R)-3-(6-phenylhexa-1,3,5-triynyl)oxiran-2-yl]prop-2-enal is O=CC=C[C@H]1O[C@@H]1C#CC#CC#Cc1ccccc1.
What is the InChIKey of 3-[(2R,3R)-3-(6-phenylhexa-1,3,5-triynyl)oxiran-2-yl]prop-2-enal?
The InChIKey is OKTSPMQVVJFSGM-IAGOWNOFSA-N. The full InChI is InChI=1S/C17H10O2/c18-14-8-13-17-16(19-17)12-7-2-1-4-9-15-10-5-3-6-11-15/h3,5-6,8,10-11,13-14,16-17H/t16-,17-/m1/s1.
What are the key properties of 3-[(2R,3R)-3-(6-phenylhexa-1,3,5-triynyl)oxiran-2-yl]prop-2-enal?
3-[(2R,3R)-3-(6-phenylhexa-1,3,5-triynyl)oxiran-2-yl]prop-2-enal has a molecular weight of 246.26 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3R)-3-(6-phenylhexa-1,3,5-triynyl)oxiran-2-yl]prop-2-enal is sourced from PubChem (CID 57154843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).