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

C15H18O3 — CID 163012607

IUPAC(6Z,10E,11aS)-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-/m0/s1
InChIKeyOQNQRVJAHDEKHV-GXHVZNFLSA-N
MW246.31 g/mol
LogP2.87
Rot. Bonds

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

(6Z,10E,11aS)-3,6,10-trimethyl-5,8,9,11a-tetrahydrocyclodeca[b]furan-2,4-dione (PubChem CID 163012607) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (6Z,10E,11aS)-3,6,10-trimethyl-5,8,9,11a-tetrahydrocyclodeca[b]furan-2,4-dione.

Molecular Properties

Compound Name(6Z,10E,11aS)-3,6,10-trimethyl-5,8,9,11a-tetrahydrocyclodeca[b]furan-2,4-dione
PubChem CID163012607
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(6Z,10E,11aS)-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-/m0/s1
InChIKeyOQNQRVJAHDEKHV-GXHVZNFLSA-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'}

Analyze (6Z,10E,11aS)-3,6,10-trimethyl-5,8,9,11a-tetrahydrocyclodeca[b]furan-2,4-dione with MolForge

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Related Compounds

3,8-dimethyl-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-2(6),3,8,12(15)-tetraen-13-one
CID 618457
(1S,2S,3S,10Z,14R,15R)-2-hydroxy-1,6,10,14-tetramethyl-4,18-dioxatricyclo[13.2.1.03,7]octadeca-6,10-diene-5,8-dione
CID 163067656
(1R,6S,8S)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one
CID 124928607
(1S,2E,6R,8R,11E)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one
CID 23425416
4,8,12-trimethyl-10-oxabicyclo[7.3.1]trideca-1(12),3,7-trien-11-one
CID 78410427
(3aS,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 6436243
4-methyl-2-methylidenecyclohept-4-en-1-one
CID 100986645
(1E,5E)-1,5,9-trimethylcyclododeca-1,5,9-triene
CID 139597866
(3aR,4R,6E,10E,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 162947614
(3R,3aS,6E,10E,11aS)-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 14164874
(3S,3aS,6Z,10E,11aS)-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 102025722
(3aS,5R,6E,10E,11aS)-5-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 163030324

Frequently Asked Questions

What is the IUPAC name of (6Z,10E,11aS)-3,6,10-trimethyl-5,8,9,11a-tetrahydrocyclodeca[b]furan-2,4-dione?
The IUPAC name of (6Z,10E,11aS)-3,6,10-trimethyl-5,8,9,11a-tetrahydrocyclodeca[b]furan-2,4-dione (CID 163012607) is (6Z,10E,11aS)-3,6,10-trimethyl-5,8,9,11a-tetrahydrocyclodeca[b]furan-2,4-dione.
What is the SMILES notation for (6Z,10E,11aS)-3,6,10-trimethyl-5,8,9,11a-tetrahydrocyclodeca[b]furan-2,4-dione?
The canonical SMILES for (6Z,10E,11aS)-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 (6Z,10E,11aS)-3,6,10-trimethyl-5,8,9,11a-tetrahydrocyclodeca[b]furan-2,4-dione?
The InChIKey is OQNQRVJAHDEKHV-GXHVZNFLSA-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-/m0/s1.
What are the key properties of (6Z,10E,11aS)-3,6,10-trimethyl-5,8,9,11a-tetrahydrocyclodeca[b]furan-2,4-dione?
(6Z,10E,11aS)-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 (6Z,10E,11aS)-3,6,10-trimethyl-5,8,9,11a-tetrahydrocyclodeca[b]furan-2,4-dione is sourced from PubChem (CID 163012607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).