(1R,6S)-1-(3-heptyloxiran-2-yl)oct-7-en-2,4-diyne-1,6-diol

C17H24O3 — CID 44575260

IUPAC(1R,6S)-1-(3-heptyloxiran-2-yl)oct-7-en-2,4-diyne-1,6-diol
SMILESC=C[C@H](O)C#CC#C[C@@H](O)C1OC1CCCCCCC
InChIInChI=1S/C17H24O3/c1-3-5-6-7-8-13-16-17(20-16)15(19)12-10-9-11-14(18)4-2/h4,14-19H,2-3,5-8,13H2,1H3/t14-,15+,16?,17?/m0/s1
InChIKeyUJQVRPFUQYYCTH-NJINODPHSA-N
MW276.38 g/mol
LogP2.03
Rot. Bonds8

About (1R,6S)-1-(3-heptyloxiran-2-yl)oct-7-en-2,4-diyne-1,6-diol

(1R,6S)-1-(3-heptyloxiran-2-yl)oct-7-en-2,4-diyne-1,6-diol (PubChem CID 44575260) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is (1R,6S)-1-(3-heptyloxiran-2-yl)oct-7-en-2,4-diyne-1,6-diol.

Molecular Properties

Compound Name(1R,6S)-1-(3-heptyloxiran-2-yl)oct-7-en-2,4-diyne-1,6-diol
PubChem CID44575260
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name(1R,6S)-1-(3-heptyloxiran-2-yl)oct-7-en-2,4-diyne-1,6-diol
SMILESC=C[C@H](O)C#CC#C[C@@H](O)C1OC1CCCCCCC
InChIInChI=1S/C17H24O3/c1-3-5-6-7-8-13-16-17(20-16)15(19)12-10-9-11-14(18)4-2/h4,14-19H,2-3,5-8,13H2,1H3/t14-,15+,16?,17?/m0/s1
InChIKeyUJQVRPFUQYYCTH-NJINODPHSA-N
XLogP2.03
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 (1R,6S)-1-(3-heptyloxiran-2-yl)oct-7-en-2,4-diyne-1,6-diol?
The IUPAC name of (1R,6S)-1-(3-heptyloxiran-2-yl)oct-7-en-2,4-diyne-1,6-diol (CID 44575260) is (1R,6S)-1-(3-heptyloxiran-2-yl)oct-7-en-2,4-diyne-1,6-diol.
What is the SMILES notation for (1R,6S)-1-(3-heptyloxiran-2-yl)oct-7-en-2,4-diyne-1,6-diol?
The canonical SMILES for (1R,6S)-1-(3-heptyloxiran-2-yl)oct-7-en-2,4-diyne-1,6-diol is C=C[C@H](O)C#CC#C[C@@H](O)C1OC1CCCCCCC.
What is the InChIKey of (1R,6S)-1-(3-heptyloxiran-2-yl)oct-7-en-2,4-diyne-1,6-diol?
The InChIKey is UJQVRPFUQYYCTH-NJINODPHSA-N. The full InChI is InChI=1S/C17H24O3/c1-3-5-6-7-8-13-16-17(20-16)15(19)12-10-9-11-14(18)4-2/h4,14-19H,2-3,5-8,13H2,1H3/t14-,15+,16?,17?/m0/s1.
What are the key properties of (1R,6S)-1-(3-heptyloxiran-2-yl)oct-7-en-2,4-diyne-1,6-diol?
(1R,6S)-1-(3-heptyloxiran-2-yl)oct-7-en-2,4-diyne-1,6-diol has a molecular weight of 276.38 g/mol, XLogP of 2.03, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-1-(3-heptyloxiran-2-yl)oct-7-en-2,4-diyne-1,6-diol is sourced from PubChem (CID 44575260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).