(1S,2S,6S,8R)-2,6,14-trimethyl-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-13-ene-5,7,10-trione

C15H16O5 — CID 50907237

IUPAC(1S,2S,6S,8R)-2,6,14-trimethyl-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-13-ene-5,7,10-trione
SMILESCC1=CC[C@@]23OC(=O)C[C@@]12C(=O)[C@@]1(C)C(=O)OC[C@]13C
InChIInChI=1S/C15H16O5/c1-8-4-5-15-12(2)7-19-11(18)13(12,3)10(17)14(8,15)6-9(16)20-15/h4H,5-7H2,1-3H3/t12-,13+,14+,15+/m1/s1
InChIKeyGKKUGBDKPFOMGA-QPSCCSFWSA-N
MW276.29 g/mol
LogP1.16
Rot. Bonds

About (1S,2S,6S,8R)-2,6,14-trimethyl-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-13-ene-5,7,10-trione

(1S,2S,6S,8R)-2,6,14-trimethyl-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-13-ene-5,7,10-trione (PubChem CID 50907237) has the molecular formula C15H16O5 and a molecular weight of 276.29 g/mol. Its IUPAC name is (1S,2S,6S,8R)-2,6,14-trimethyl-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-13-ene-5,7,10-trione.

Molecular Properties

Compound Name(1S,2S,6S,8R)-2,6,14-trimethyl-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-13-ene-5,7,10-trione
PubChem CID50907237
Molecular FormulaC15H16O5
Molecular Weight276.29 g/mol
Exact Mass276.10
IUPAC Name(1S,2S,6S,8R)-2,6,14-trimethyl-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-13-ene-5,7,10-trione
SMILESCC1=CC[C@@]23OC(=O)C[C@@]12C(=O)[C@@]1(C)C(=O)OC[C@]13C
InChIInChI=1S/C15H16O5/c1-8-4-5-15-12(2)7-19-11(18)13(12,3)10(17)14(8,15)6-9(16)20-15/h4H,5-7H2,1-3H3/t12-,13+,14+,15+/m1/s1
InChIKeyGKKUGBDKPFOMGA-QPSCCSFWSA-N
XLogP1.16
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2S,6S,8R)-2,6,14-trimethyl-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-13-ene-5,7,10-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,8R)-2,6,14-trimethyl-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-13-ene-5,7,10-trione?
The IUPAC name of (1S,2S,6S,8R)-2,6,14-trimethyl-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-13-ene-5,7,10-trione (CID 50907237) is (1S,2S,6S,8R)-2,6,14-trimethyl-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-13-ene-5,7,10-trione.
What is the SMILES notation for (1S,2S,6S,8R)-2,6,14-trimethyl-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-13-ene-5,7,10-trione?
The canonical SMILES for (1S,2S,6S,8R)-2,6,14-trimethyl-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-13-ene-5,7,10-trione is CC1=CC[C@@]23OC(=O)C[C@@]12C(=O)[C@@]1(C)C(=O)OC[C@]13C.
What is the InChIKey of (1S,2S,6S,8R)-2,6,14-trimethyl-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-13-ene-5,7,10-trione?
The InChIKey is GKKUGBDKPFOMGA-QPSCCSFWSA-N. The full InChI is InChI=1S/C15H16O5/c1-8-4-5-15-12(2)7-19-11(18)13(12,3)10(17)14(8,15)6-9(16)20-15/h4H,5-7H2,1-3H3/t12-,13+,14+,15+/m1/s1.
What are the key properties of (1S,2S,6S,8R)-2,6,14-trimethyl-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-13-ene-5,7,10-trione?
(1S,2S,6S,8R)-2,6,14-trimethyl-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-13-ene-5,7,10-trione has a molecular weight of 276.29 g/mol, XLogP of 1.16, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,8R)-2,6,14-trimethyl-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-13-ene-5,7,10-trione is sourced from PubChem (CID 50907237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).