(3aR,11aR)-3a,10-dimethyl-3-methylidene-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-6-carboxylic acid

C16H20O4 — CID 68908560

IUPAC(3aR,11aR)-3a,10-dimethyl-3-methylidene-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-6-carboxylic acid
SMILESC=C1C(=O)O[C@@H]2C=C(C)CCC=C(C(=O)O)CC[C@]12C
InChIInChI=1S/C16H20O4/c1-10-5-4-6-12(14(17)18)7-8-16(3)11(2)15(19)20-13(16)9-10/h6,9,13H,2,4-5,7-8H2,1,3H3,(H,17,18)/t13-,16-/m1/s1
InChIKeyYZPYSMGLPSYJTK-CZUORRHYSA-N
MW276.33 g/mol
LogP3.01
Rot. Bonds1

About (3aR,11aR)-3a,10-dimethyl-3-methylidene-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-6-carboxylic acid

(3aR,11aR)-3a,10-dimethyl-3-methylidene-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-6-carboxylic acid (PubChem CID 68908560) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is (3aR,11aR)-3a,10-dimethyl-3-methylidene-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-6-carboxylic acid.

Molecular Properties

Compound Name(3aR,11aR)-3a,10-dimethyl-3-methylidene-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-6-carboxylic acid
PubChem CID68908560
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name(3aR,11aR)-3a,10-dimethyl-3-methylidene-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-6-carboxylic acid
SMILESC=C1C(=O)O[C@@H]2C=C(C)CCC=C(C(=O)O)CC[C@]12C
InChIInChI=1S/C16H20O4/c1-10-5-4-6-12(14(17)18)7-8-16(3)11(2)15(19)20-13(16)9-10/h6,9,13H,2,4-5,7-8H2,1,3H3,(H,17,18)/t13-,16-/m1/s1
InChIKeyYZPYSMGLPSYJTK-CZUORRHYSA-N
XLogP3.01
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,11aR)-3a,10-dimethyl-3-methylidene-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-6-carboxylic acid?
The IUPAC name of (3aR,11aR)-3a,10-dimethyl-3-methylidene-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-6-carboxylic acid (CID 68908560) is (3aR,11aR)-3a,10-dimethyl-3-methylidene-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-6-carboxylic acid.
What is the SMILES notation for (3aR,11aR)-3a,10-dimethyl-3-methylidene-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-6-carboxylic acid?
The canonical SMILES for (3aR,11aR)-3a,10-dimethyl-3-methylidene-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-6-carboxylic acid is C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C(=O)O)CC[C@]12C.
What is the InChIKey of (3aR,11aR)-3a,10-dimethyl-3-methylidene-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-6-carboxylic acid?
The InChIKey is YZPYSMGLPSYJTK-CZUORRHYSA-N. The full InChI is InChI=1S/C16H20O4/c1-10-5-4-6-12(14(17)18)7-8-16(3)11(2)15(19)20-13(16)9-10/h6,9,13H,2,4-5,7-8H2,1,3H3,(H,17,18)/t13-,16-/m1/s1.
What are the key properties of (3aR,11aR)-3a,10-dimethyl-3-methylidene-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-6-carboxylic acid?
(3aR,11aR)-3a,10-dimethyl-3-methylidene-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-6-carboxylic acid has a molecular weight of 276.33 g/mol, XLogP of 3.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,11aR)-3a,10-dimethyl-3-methylidene-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-6-carboxylic acid is sourced from PubChem (CID 68908560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).