(3S,3aR,4S,5E,11aR)-4-hydroxy-3,6-dimethyl-2-oxo-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-10-carboxylic acid

C15H20O5 — CID 163184313

IUPAC(3S,3aR,4S,5E,11aR)-4-hydroxy-3,6-dimethyl-2-oxo-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-10-carboxylic acid
SMILESC/C1=C\[C@H](O)[C@H]2[C@H](C)C(=O)O[C@@H]2CC(C(=O)O)=CCC1
InChIInChI=1S/C15H20O5/c1-8-4-3-5-10(14(17)18)7-12-13(11(16)6-8)9(2)15(19)20-12/h5-6,9,11-13,16H,3-4,7H2,1-2H3,(H,17,18)/b8-6+,10-5?/t9-,11-,12+,13+/m0/s1
InChIKeyNNWUEKCWSKTUCA-CKXJYEPESA-N
MW280.32 g/mol
LogP1.67
Rot. Bonds1

About (3S,3aR,4S,5E,11aR)-4-hydroxy-3,6-dimethyl-2-oxo-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-10-carboxylic acid

(3S,3aR,4S,5E,11aR)-4-hydroxy-3,6-dimethyl-2-oxo-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-10-carboxylic acid (PubChem CID 163184313) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is (3S,3aR,4S,5E,11aR)-4-hydroxy-3,6-dimethyl-2-oxo-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-10-carboxylic acid.

Molecular Properties

Compound Name(3S,3aR,4S,5E,11aR)-4-hydroxy-3,6-dimethyl-2-oxo-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-10-carboxylic acid
PubChem CID163184313
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name(3S,3aR,4S,5E,11aR)-4-hydroxy-3,6-dimethyl-2-oxo-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-10-carboxylic acid
SMILESC/C1=C\[C@H](O)[C@H]2[C@H](C)C(=O)O[C@@H]2CC(C(=O)O)=CCC1
InChIInChI=1S/C15H20O5/c1-8-4-3-5-10(14(17)18)7-12-13(11(16)6-8)9(2)15(19)20-12/h5-6,9,11-13,16H,3-4,7H2,1-2H3,(H,17,18)/b8-6+,10-5?/t9-,11-,12+,13+/m0/s1
InChIKeyNNWUEKCWSKTUCA-CKXJYEPESA-N
XLogP1.67
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,3aR,4S,5E,11aR)-4-hydroxy-3,6-dimethyl-2-oxo-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-10-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,4S,5E,11aR)-4-hydroxy-3,6-dimethyl-2-oxo-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-10-carboxylic acid?
The IUPAC name of (3S,3aR,4S,5E,11aR)-4-hydroxy-3,6-dimethyl-2-oxo-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-10-carboxylic acid (CID 163184313) is (3S,3aR,4S,5E,11aR)-4-hydroxy-3,6-dimethyl-2-oxo-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-10-carboxylic acid.
What is the SMILES notation for (3S,3aR,4S,5E,11aR)-4-hydroxy-3,6-dimethyl-2-oxo-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-10-carboxylic acid?
The canonical SMILES for (3S,3aR,4S,5E,11aR)-4-hydroxy-3,6-dimethyl-2-oxo-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-10-carboxylic acid is C/C1=C\[C@H](O)[C@H]2[C@H](C)C(=O)O[C@@H]2CC(C(=O)O)=CCC1.
What is the InChIKey of (3S,3aR,4S,5E,11aR)-4-hydroxy-3,6-dimethyl-2-oxo-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-10-carboxylic acid?
The InChIKey is NNWUEKCWSKTUCA-CKXJYEPESA-N. The full InChI is InChI=1S/C15H20O5/c1-8-4-3-5-10(14(17)18)7-12-13(11(16)6-8)9(2)15(19)20-12/h5-6,9,11-13,16H,3-4,7H2,1-2H3,(H,17,18)/b8-6+,10-5?/t9-,11-,12+,13+/m0/s1.
What are the key properties of (3S,3aR,4S,5E,11aR)-4-hydroxy-3,6-dimethyl-2-oxo-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-10-carboxylic acid?
(3S,3aR,4S,5E,11aR)-4-hydroxy-3,6-dimethyl-2-oxo-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-10-carboxylic acid has a molecular weight of 280.32 g/mol, XLogP of 1.67, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,4S,5E,11aR)-4-hydroxy-3,6-dimethyl-2-oxo-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-10-carboxylic acid is sourced from PubChem (CID 163184313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).