(6E,10E,11aR)-3,6,10-trimethyl-5,8,9,11a-tetrahydrocyclodeca[b]furan-2,4-dione

C15H18O3 — CID 163012608

IUPAC(6E,10E,11aR)-3,6,10-trimethyl-5,8,9,11a-tetrahydrocyclodeca[b]furan-2,4-dione
SMILESCC1=C2C(=O)C/C(C)=C/CC/C(C)=C/[C@H]2OC1=O
InChIInChI=1S/C15H18O3/c1-9-5-4-6-10(2)8-13-14(12(16)7-9)11(3)15(17)18-13/h5,8,13H,4,6-7H2,1-3H3/b9-5+,10-8+/t13-/m1/s1
InChIKeyOQNQRVJAHDEKHV-FDTKAYKHSA-N
MW246.31 g/mol
LogP2.87
Rot. Bonds

About (6E,10E,11aR)-3,6,10-trimethyl-5,8,9,11a-tetrahydrocyclodeca[b]furan-2,4-dione

(6E,10E,11aR)-3,6,10-trimethyl-5,8,9,11a-tetrahydrocyclodeca[b]furan-2,4-dione (PubChem CID 163012608) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (6E,10E,11aR)-3,6,10-trimethyl-5,8,9,11a-tetrahydrocyclodeca[b]furan-2,4-dione.

Molecular Properties

Compound Name(6E,10E,11aR)-3,6,10-trimethyl-5,8,9,11a-tetrahydrocyclodeca[b]furan-2,4-dione
PubChem CID163012608
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(6E,10E,11aR)-3,6,10-trimethyl-5,8,9,11a-tetrahydrocyclodeca[b]furan-2,4-dione
SMILESCC1=C2C(=O)C/C(C)=C/CC/C(C)=C/[C@H]2OC1=O
InChIInChI=1S/C15H18O3/c1-9-5-4-6-10(2)8-13-14(12(16)7-9)11(3)15(17)18-13/h5,8,13H,4,6-7H2,1-3H3/b9-5+,10-8+/t13-/m1/s1
InChIKeyOQNQRVJAHDEKHV-FDTKAYKHSA-N
XLogP2.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6E,10E,11aR)-3,6,10-trimethyl-5,8,9,11a-tetrahydrocyclodeca[b]furan-2,4-dione?
The IUPAC name of (6E,10E,11aR)-3,6,10-trimethyl-5,8,9,11a-tetrahydrocyclodeca[b]furan-2,4-dione (CID 163012608) is (6E,10E,11aR)-3,6,10-trimethyl-5,8,9,11a-tetrahydrocyclodeca[b]furan-2,4-dione.
What is the SMILES notation for (6E,10E,11aR)-3,6,10-trimethyl-5,8,9,11a-tetrahydrocyclodeca[b]furan-2,4-dione?
The canonical SMILES for (6E,10E,11aR)-3,6,10-trimethyl-5,8,9,11a-tetrahydrocyclodeca[b]furan-2,4-dione is CC1=C2C(=O)C/C(C)=C/CC/C(C)=C/[C@H]2OC1=O.
What is the InChIKey of (6E,10E,11aR)-3,6,10-trimethyl-5,8,9,11a-tetrahydrocyclodeca[b]furan-2,4-dione?
The InChIKey is OQNQRVJAHDEKHV-FDTKAYKHSA-N. The full InChI is InChI=1S/C15H18O3/c1-9-5-4-6-10(2)8-13-14(12(16)7-9)11(3)15(17)18-13/h5,8,13H,4,6-7H2,1-3H3/b9-5+,10-8+/t13-/m1/s1.
What are the key properties of (6E,10E,11aR)-3,6,10-trimethyl-5,8,9,11a-tetrahydrocyclodeca[b]furan-2,4-dione?
(6E,10E,11aR)-3,6,10-trimethyl-5,8,9,11a-tetrahydrocyclodeca[b]furan-2,4-dione has a molecular weight of 246.31 g/mol, XLogP of 2.87, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,10E,11aR)-3,6,10-trimethyl-5,8,9,11a-tetrahydrocyclodeca[b]furan-2,4-dione is sourced from PubChem (CID 163012608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).