(7-acetyloxy-6-octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-enyl) acetate

C26H32O4 — CID 139797062

IUPAC(7-acetyloxy-6-octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-enyl) acetate
SMILESCC(=O)OC1C2CC(C1OC(C)=O)C1C3CC(C21)C1C2CC(C4C5C=CC(C5)C24)C31
InChIInChI=1S/C26H32O4/c1-9(27)29-25-17-8-18(26(25)30-10(2)28)24-16-7-15(23(17)24)21-13-6-14(22(16)21)20-12-4-3-11(5-12)19(13)20/h3-4,11-26H,5-8H2,1-2H3
InChIKeyNXYXMFMSHJBWTL-UHFFFAOYSA-N
MW408.54 g/mol
LogP3.70
Rot. Bonds2

About (7-acetyloxy-6-octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-enyl) acetate

(7-acetyloxy-6-octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-enyl) acetate (PubChem CID 139797062) has the molecular formula C26H32O4 and a molecular weight of 408.54 g/mol. Its IUPAC name is (7-acetyloxy-6-octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-enyl) acetate.

Molecular Properties

Compound Name(7-acetyloxy-6-octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-enyl) acetate
PubChem CID139797062
Molecular FormulaC26H32O4
Molecular Weight408.54 g/mol
Exact Mass408.23
IUPAC Name(7-acetyloxy-6-octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-enyl) acetate
SMILESCC(=O)OC1C2CC(C1OC(C)=O)C1C3CC(C21)C1C2CC(C4C5C=CC(C5)C24)C31
InChIInChI=1S/C26H32O4/c1-9(27)29-25-17-8-18(26(25)30-10(2)28)24-16-7-15(23(17)24)21-13-6-14(22(16)21)20-12-4-3-11(5-12)19(13)20/h3-4,11-26H,5-8H2,1-2H3
InChIKeyNXYXMFMSHJBWTL-UHFFFAOYSA-N
XLogP3.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7-acetyloxy-6-octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-enyl) acetate?
The IUPAC name of (7-acetyloxy-6-octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-enyl) acetate (CID 139797062) is (7-acetyloxy-6-octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-enyl) acetate.
What is the SMILES notation for (7-acetyloxy-6-octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-enyl) acetate?
The canonical SMILES for (7-acetyloxy-6-octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-enyl) acetate is CC(=O)OC1C2CC(C1OC(C)=O)C1C3CC(C21)C1C2CC(C4C5C=CC(C5)C24)C31.
What is the InChIKey of (7-acetyloxy-6-octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-enyl) acetate?
The InChIKey is NXYXMFMSHJBWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O4/c1-9(27)29-25-17-8-18(26(25)30-10(2)28)24-16-7-15(23(17)24)21-13-6-14(22(16)21)20-12-4-3-11(5-12)19(13)20/h3-4,11-26H,5-8H2,1-2H3.
What are the key properties of (7-acetyloxy-6-octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-enyl) acetate?
(7-acetyloxy-6-octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-enyl) acetate has a molecular weight of 408.54 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-acetyloxy-6-octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-enyl) acetate is sourced from PubChem (CID 139797062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).