(1,11-dimethyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-5-ylidene)methyl acetate

C14H16O6 — CID 74021108

IUPAC(1,11-dimethyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-5-ylidene)methyl acetate
SMILESCC(=O)OC=C1C2C3OC4OC5(C)OC(C)(O3)C2C5C14
InChIInChI=1S/C14H16O6/c1-5(15)16-4-6-7-9-10-8(6)12-17-11(7)18-13(9,2)20-14(10,3)19-12/h4,7-12H,1-3H3
InChIKeyYGKPFQZDTZOLPK-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.12
Rot. Bonds1

About (1,11-dimethyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-5-ylidene)methyl acetate

(1,11-dimethyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-5-ylidene)methyl acetate (PubChem CID 74021108) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is (1,11-dimethyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-5-ylidene)methyl acetate.

Molecular Properties

Compound Name(1,11-dimethyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-5-ylidene)methyl acetate
PubChem CID74021108
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Name(1,11-dimethyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-5-ylidene)methyl acetate
SMILESCC(=O)OC=C1C2C3OC4OC5(C)OC(C)(O3)C2C5C14
InChIInChI=1S/C14H16O6/c1-5(15)16-4-6-7-9-10-8(6)12-17-11(7)18-13(9,2)20-14(10,3)19-12/h4,7-12H,1-3H3
InChIKeyYGKPFQZDTZOLPK-UHFFFAOYSA-N
XLogP1.12
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,11-dimethyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-5-ylidene)methyl acetate?
The IUPAC name of (1,11-dimethyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-5-ylidene)methyl acetate (CID 74021108) is (1,11-dimethyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-5-ylidene)methyl acetate.
What is the SMILES notation for (1,11-dimethyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-5-ylidene)methyl acetate?
The canonical SMILES for (1,11-dimethyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-5-ylidene)methyl acetate is CC(=O)OC=C1C2C3OC4OC5(C)OC(C)(O3)C2C5C14.
What is the InChIKey of (1,11-dimethyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-5-ylidene)methyl acetate?
The InChIKey is YGKPFQZDTZOLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O6/c1-5(15)16-4-6-7-9-10-8(6)12-17-11(7)18-13(9,2)20-14(10,3)19-12/h4,7-12H,1-3H3.
What are the key properties of (1,11-dimethyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-5-ylidene)methyl acetate?
(1,11-dimethyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-5-ylidene)methyl acetate has a molecular weight of 280.28 g/mol, XLogP of 1.12, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,11-dimethyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-5-ylidene)methyl acetate is sourced from PubChem (CID 74021108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).