(5E,9E)-11a-hydroxy-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-2-one

C15H20O3 — CID 102004678

IUPAC(5E,9E)-11a-hydroxy-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-2-one
SMILESCC1=C2C/C=C(\C)CC/C=C(\C)CC2(O)OC1=O
InChIInChI=1S/C15H20O3/c1-10-5-4-6-11(2)9-15(17)13(8-7-10)12(3)14(16)18-15/h6-7,17H,4-5,8-9H2,1-3H3/b10-7+,11-6+
InChIKeyRNKGNLZCXUOTKL-NXAIOARDSA-N
MW248.32 g/mol
LogP3.01
Rot. Bonds

About (5E,9E)-11a-hydroxy-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-2-one

(5E,9E)-11a-hydroxy-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-2-one (PubChem CID 102004678) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (5E,9E)-11a-hydroxy-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-2-one.

Molecular Properties

Compound Name(5E,9E)-11a-hydroxy-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-2-one
PubChem CID102004678
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(5E,9E)-11a-hydroxy-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-2-one
SMILESCC1=C2C/C=C(\C)CC/C=C(\C)CC2(O)OC1=O
InChIInChI=1S/C15H20O3/c1-10-5-4-6-11(2)9-15(17)13(8-7-10)12(3)14(16)18-15/h6-7,17H,4-5,8-9H2,1-3H3/b10-7+,11-6+
InChIKeyRNKGNLZCXUOTKL-NXAIOARDSA-N
XLogP3.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5E,9E)-11a-hydroxy-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-2-one with MolForge

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Related Compounds

(1E,5E)-1,5,9-trimethylcyclododeca-1,5,9-triene
CID 139597866
8,9a-dihydroxy-3,4a,5-trimethyl-7,8,8a,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one
CID 162912462
(3E,7E,11E)-3,7,11-trimethyl-1-oxacyclotrideca-3,7,11-trien-2-one
CID 10421548
4a,9a-dihydroxy-3,5,8a-trimethyl-8,9-dihydro-4H-benzo[f][1]benzofuran-2,7-dione
CID 163139763
(1R,2E,6S,8S,11E)-1-hydroperoxy-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one
CID 162890348
(1E,5E,9E)-1,5,9-trimethyl-12-propan-2-ylidenecyclotetradeca-1,5,9-triene
CID 14336535
4,8,12-trimethyl-10-oxabicyclo[7.3.1]trideca-1(12),3,7-trien-11-one
CID 78410427
9a-hydroxy-3,4a,5-trimethyl-4,7-dihydrobenzo[f][1]benzofuran-2,8-dione
CID 162845275
(4S,7E,11E,15E)-19-hydroxy-3,3,7,11,15-pentamethyl-2-oxatricyclo[16.3.1.04,21]docosa-1(21),7,11,15,18-pentaene-20,22-dione
CID 101286250
(3Z,7E,11Z)-3,7,11-trimethylbicyclo[12.2.2]octadeca-1(16),3,7,11,14(18)-pentaene-15,17-dione
CID 10591064
1-hydroxy-11-(hydroxymethyl)-3,7-dimethyl-15-methylidene-13,17-dioxatricyclo[9.5.1.112,16]octadeca-3,7-dien-14-one
CID 74405782
ethane;1-methylcyclobutene
CID 91484029

Frequently Asked Questions

What is the IUPAC name of (5E,9E)-11a-hydroxy-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-2-one?
The IUPAC name of (5E,9E)-11a-hydroxy-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-2-one (CID 102004678) is (5E,9E)-11a-hydroxy-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-2-one.
What is the SMILES notation for (5E,9E)-11a-hydroxy-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-2-one?
The canonical SMILES for (5E,9E)-11a-hydroxy-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-2-one is CC1=C2C/C=C(\C)CC/C=C(\C)CC2(O)OC1=O.
What is the InChIKey of (5E,9E)-11a-hydroxy-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-2-one?
The InChIKey is RNKGNLZCXUOTKL-NXAIOARDSA-N. The full InChI is InChI=1S/C15H20O3/c1-10-5-4-6-11(2)9-15(17)13(8-7-10)12(3)14(16)18-15/h6-7,17H,4-5,8-9H2,1-3H3/b10-7+,11-6+.
What are the key properties of (5E,9E)-11a-hydroxy-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-2-one?
(5E,9E)-11a-hydroxy-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-2-one has a molecular weight of 248.32 g/mol, XLogP of 3.01, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,9E)-11a-hydroxy-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-2-one is sourced from PubChem (CID 102004678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).