(3-acetyloxy-6-oct-1-ynyl-3,6-dihydro-2H-pyran-2-yl)methyl acetate

C18H26O5 — CID 16759101

IUPAC(3-acetyloxy-6-oct-1-ynyl-3,6-dihydro-2H-pyran-2-yl)methyl acetate
SMILESCCCCCCC#CC1C=CC(OC(C)=O)C(COC(C)=O)O1
InChIInChI=1S/C18H26O5/c1-4-5-6-7-8-9-10-16-11-12-17(22-15(3)20)18(23-16)13-21-14(2)19/h11-12,16-18H,4-8,13H2,1-3H3
InChIKeyNIKAMBWYHURJTP-UHFFFAOYSA-N
MW322.40 g/mol
LogP2.78
Rot. Bonds7

About (3-acetyloxy-6-oct-1-ynyl-3,6-dihydro-2H-pyran-2-yl)methyl acetate

(3-acetyloxy-6-oct-1-ynyl-3,6-dihydro-2H-pyran-2-yl)methyl acetate (PubChem CID 16759101) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is (3-acetyloxy-6-oct-1-ynyl-3,6-dihydro-2H-pyran-2-yl)methyl acetate.

Molecular Properties

Compound Name(3-acetyloxy-6-oct-1-ynyl-3,6-dihydro-2H-pyran-2-yl)methyl acetate
PubChem CID16759101
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Name(3-acetyloxy-6-oct-1-ynyl-3,6-dihydro-2H-pyran-2-yl)methyl acetate
SMILESCCCCCCC#CC1C=CC(OC(C)=O)C(COC(C)=O)O1
InChIInChI=1S/C18H26O5/c1-4-5-6-7-8-9-10-16-11-12-17(22-15(3)20)18(23-16)13-21-14(2)19/h11-12,16-18H,4-8,13H2,1-3H3
InChIKeyNIKAMBWYHURJTP-UHFFFAOYSA-N
XLogP2.78
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (3-acetyloxy-6-oct-1-ynyl-3,6-dihydro-2H-pyran-2-yl)methyl acetate?
The IUPAC name of (3-acetyloxy-6-oct-1-ynyl-3,6-dihydro-2H-pyran-2-yl)methyl acetate (CID 16759101) is (3-acetyloxy-6-oct-1-ynyl-3,6-dihydro-2H-pyran-2-yl)methyl acetate.
What is the SMILES notation for (3-acetyloxy-6-oct-1-ynyl-3,6-dihydro-2H-pyran-2-yl)methyl acetate?
The canonical SMILES for (3-acetyloxy-6-oct-1-ynyl-3,6-dihydro-2H-pyran-2-yl)methyl acetate is CCCCCCC#CC1C=CC(OC(C)=O)C(COC(C)=O)O1.
What is the InChIKey of (3-acetyloxy-6-oct-1-ynyl-3,6-dihydro-2H-pyran-2-yl)methyl acetate?
The InChIKey is NIKAMBWYHURJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O5/c1-4-5-6-7-8-9-10-16-11-12-17(22-15(3)20)18(23-16)13-21-14(2)19/h11-12,16-18H,4-8,13H2,1-3H3.
What are the key properties of (3-acetyloxy-6-oct-1-ynyl-3,6-dihydro-2H-pyran-2-yl)methyl acetate?
(3-acetyloxy-6-oct-1-ynyl-3,6-dihydro-2H-pyran-2-yl)methyl acetate has a molecular weight of 322.40 g/mol, XLogP of 2.78, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-6-oct-1-ynyl-3,6-dihydro-2H-pyran-2-yl)methyl acetate is sourced from PubChem (CID 16759101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).