(4R,5R)-4-heptyl-5-[(6S)-6-methoxyoct-7-en-2,4-diynyl]-2,2-dimethyl-1,3-dioxolane

C21H32O3 — CID 90296572

IUPAC(4R,5R)-4-heptyl-5-[(6S)-6-methoxyoct-7-en-2,4-diynyl]-2,2-dimethyl-1,3-dioxolane
SMILESC=C[C@@H](C#CC#CC[C@H]1OC(C)(C)O[C@@H]1CCCCCCC)OC
InChIInChI=1S/C21H32O3/c1-6-8-9-10-13-16-19-20(24-21(3,4)23-19)17-14-11-12-15-18(7-2)22-5/h7,18-20H,2,6,8-10,13,16-17H2,1,3-5H3/t18-,19+,20+/m0/s1
InChIKeyDJNIENDXWCYXEO-XUVXKRRUSA-N
MW332.48 g/mol
LogP4.46
Rot. Bonds9

About (4R,5R)-4-heptyl-5-[(6S)-6-methoxyoct-7-en-2,4-diynyl]-2,2-dimethyl-1,3-dioxolane

(4R,5R)-4-heptyl-5-[(6S)-6-methoxyoct-7-en-2,4-diynyl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 90296572) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is (4R,5R)-4-heptyl-5-[(6S)-6-methoxyoct-7-en-2,4-diynyl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4R,5R)-4-heptyl-5-[(6S)-6-methoxyoct-7-en-2,4-diynyl]-2,2-dimethyl-1,3-dioxolane
PubChem CID90296572
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name(4R,5R)-4-heptyl-5-[(6S)-6-methoxyoct-7-en-2,4-diynyl]-2,2-dimethyl-1,3-dioxolane
SMILESC=C[C@@H](C#CC#CC[C@H]1OC(C)(C)O[C@@H]1CCCCCCC)OC
InChIInChI=1S/C21H32O3/c1-6-8-9-10-13-16-19-20(24-21(3,4)23-19)17-14-11-12-15-18(7-2)22-5/h7,18-20H,2,6,8-10,13,16-17H2,1,3-5H3/t18-,19+,20+/m0/s1
InChIKeyDJNIENDXWCYXEO-XUVXKRRUSA-N
XLogP4.46
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 54.46
H-Bond Donors ≤ 50
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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-heptyl-5-[(6S)-6-methoxyoct-7-en-2,4-diynyl]-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of (4R,5R)-4-heptyl-5-[(6S)-6-methoxyoct-7-en-2,4-diynyl]-2,2-dimethyl-1,3-dioxolane (CID 90296572) is (4R,5R)-4-heptyl-5-[(6S)-6-methoxyoct-7-en-2,4-diynyl]-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for (4R,5R)-4-heptyl-5-[(6S)-6-methoxyoct-7-en-2,4-diynyl]-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for (4R,5R)-4-heptyl-5-[(6S)-6-methoxyoct-7-en-2,4-diynyl]-2,2-dimethyl-1,3-dioxolane is C=C[C@@H](C#CC#CC[C@H]1OC(C)(C)O[C@@H]1CCCCCCC)OC.
What is the InChIKey of (4R,5R)-4-heptyl-5-[(6S)-6-methoxyoct-7-en-2,4-diynyl]-2,2-dimethyl-1,3-dioxolane?
The InChIKey is DJNIENDXWCYXEO-XUVXKRRUSA-N. The full InChI is InChI=1S/C21H32O3/c1-6-8-9-10-13-16-19-20(24-21(3,4)23-19)17-14-11-12-15-18(7-2)22-5/h7,18-20H,2,6,8-10,13,16-17H2,1,3-5H3/t18-,19+,20+/m0/s1.
What are the key properties of (4R,5R)-4-heptyl-5-[(6S)-6-methoxyoct-7-en-2,4-diynyl]-2,2-dimethyl-1,3-dioxolane?
(4R,5R)-4-heptyl-5-[(6S)-6-methoxyoct-7-en-2,4-diynyl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 332.48 g/mol, XLogP of 4.46, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-heptyl-5-[(6S)-6-methoxyoct-7-en-2,4-diynyl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 90296572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).