8-acetyl-9,13-dihydroxy-4,13-dimethyl-6,11-dioxatetracyclo[7.4.0.03,7.010,12]trideca-1,3-dien-5-one

C15H16O6 — CID 162789741

IUPAC8-acetyl-9,13-dihydroxy-4,13-dimethyl-6,11-dioxatetracyclo[7.4.0.03,7.010,12]trideca-1,3-dien-5-one
SMILESCC(=O)C1C2OC(=O)C(C)=C2C=C2C(C)(O)C3OC3C21O
InChIInChI=1S/C15H16O6/c1-5-7-4-8-14(3,18)11-12(21-11)15(8,19)9(6(2)16)10(7)20-13(5)17/h4,9-12,18-19H,1-3H3
InChIKeyBENYSFUEUNYGAX-UHFFFAOYSA-N
MW292.29 g/mol
LogP-0.36
Rot. Bonds1

About 8-acetyl-9,13-dihydroxy-4,13-dimethyl-6,11-dioxatetracyclo[7.4.0.03,7.010,12]trideca-1,3-dien-5-one

8-acetyl-9,13-dihydroxy-4,13-dimethyl-6,11-dioxatetracyclo[7.4.0.03,7.010,12]trideca-1,3-dien-5-one (PubChem CID 162789741) has the molecular formula C15H16O6 and a molecular weight of 292.29 g/mol. Its IUPAC name is 8-acetyl-9,13-dihydroxy-4,13-dimethyl-6,11-dioxatetracyclo[7.4.0.03,7.010,12]trideca-1,3-dien-5-one.

Molecular Properties

Compound Name8-acetyl-9,13-dihydroxy-4,13-dimethyl-6,11-dioxatetracyclo[7.4.0.03,7.010,12]trideca-1,3-dien-5-one
PubChem CID162789741
Molecular FormulaC15H16O6
Molecular Weight292.29 g/mol
Exact Mass292.09
IUPAC Name8-acetyl-9,13-dihydroxy-4,13-dimethyl-6,11-dioxatetracyclo[7.4.0.03,7.010,12]trideca-1,3-dien-5-one
SMILESCC(=O)C1C2OC(=O)C(C)=C2C=C2C(C)(O)C3OC3C21O
InChIInChI=1S/C15H16O6/c1-5-7-4-8-14(3,18)11-12(21-11)15(8,19)9(6(2)16)10(7)20-13(5)17/h4,9-12,18-19H,1-3H3
InChIKeyBENYSFUEUNYGAX-UHFFFAOYSA-N
XLogP-0.36
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-acetyl-9,13-dihydroxy-4,13-dimethyl-6,11-dioxatetracyclo[7.4.0.03,7.010,12]trideca-1,3-dien-5-one?
The IUPAC name of 8-acetyl-9,13-dihydroxy-4,13-dimethyl-6,11-dioxatetracyclo[7.4.0.03,7.010,12]trideca-1,3-dien-5-one (CID 162789741) is 8-acetyl-9,13-dihydroxy-4,13-dimethyl-6,11-dioxatetracyclo[7.4.0.03,7.010,12]trideca-1,3-dien-5-one.
What is the SMILES notation for 8-acetyl-9,13-dihydroxy-4,13-dimethyl-6,11-dioxatetracyclo[7.4.0.03,7.010,12]trideca-1,3-dien-5-one?
The canonical SMILES for 8-acetyl-9,13-dihydroxy-4,13-dimethyl-6,11-dioxatetracyclo[7.4.0.03,7.010,12]trideca-1,3-dien-5-one is CC(=O)C1C2OC(=O)C(C)=C2C=C2C(C)(O)C3OC3C21O.
What is the InChIKey of 8-acetyl-9,13-dihydroxy-4,13-dimethyl-6,11-dioxatetracyclo[7.4.0.03,7.010,12]trideca-1,3-dien-5-one?
The InChIKey is BENYSFUEUNYGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O6/c1-5-7-4-8-14(3,18)11-12(21-11)15(8,19)9(6(2)16)10(7)20-13(5)17/h4,9-12,18-19H,1-3H3.
What are the key properties of 8-acetyl-9,13-dihydroxy-4,13-dimethyl-6,11-dioxatetracyclo[7.4.0.03,7.010,12]trideca-1,3-dien-5-one?
8-acetyl-9,13-dihydroxy-4,13-dimethyl-6,11-dioxatetracyclo[7.4.0.03,7.010,12]trideca-1,3-dien-5-one has a molecular weight of 292.29 g/mol, XLogP of -0.36, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-acetyl-9,13-dihydroxy-4,13-dimethyl-6,11-dioxatetracyclo[7.4.0.03,7.010,12]trideca-1,3-dien-5-one is sourced from PubChem (CID 162789741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).