ethyl (3S,3aS,6S,8aS)-3,6-dimethyl-2-oxo-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-3-carboxylate

C14H20O4 — CID 10610816

IUPACethyl (3S,3aS,6S,8aS)-3,6-dimethyl-2-oxo-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-3-carboxylate
SMILESCCOC(=O)[C@@]1(C)C(=O)O[C@H]2C=C[C@@H](C)CC[C@H]21
InChIInChI=1S/C14H20O4/c1-4-17-12(15)14(3)10-7-5-9(2)6-8-11(10)18-13(14)16/h6,8-11H,4-5,7H2,1-3H3/t9-,10+,11-,14-/m0/s1
InChIKeyXSOXZDJEJQDLCM-MIJXAVMKSA-N
MW252.31 g/mol
LogP2.08
Rot. Bonds2

About ethyl (3S,3aS,6S,8aS)-3,6-dimethyl-2-oxo-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-3-carboxylate

ethyl (3S,3aS,6S,8aS)-3,6-dimethyl-2-oxo-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-3-carboxylate (PubChem CID 10610816) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is ethyl (3S,3aS,6S,8aS)-3,6-dimethyl-2-oxo-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,3aS,6S,8aS)-3,6-dimethyl-2-oxo-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-3-carboxylate
PubChem CID10610816
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Nameethyl (3S,3aS,6S,8aS)-3,6-dimethyl-2-oxo-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-3-carboxylate
SMILESCCOC(=O)[C@@]1(C)C(=O)O[C@H]2C=C[C@@H](C)CC[C@H]21
InChIInChI=1S/C14H20O4/c1-4-17-12(15)14(3)10-7-5-9(2)6-8-11(10)18-13(14)16/h6,8-11H,4-5,7H2,1-3H3/t9-,10+,11-,14-/m0/s1
InChIKeyXSOXZDJEJQDLCM-MIJXAVMKSA-N
XLogP2.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,3aS,6S,8aS)-3,6-dimethyl-2-oxo-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-3-carboxylate?
The IUPAC name of ethyl (3S,3aS,6S,8aS)-3,6-dimethyl-2-oxo-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-3-carboxylate (CID 10610816) is ethyl (3S,3aS,6S,8aS)-3,6-dimethyl-2-oxo-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-3-carboxylate.
What is the SMILES notation for ethyl (3S,3aS,6S,8aS)-3,6-dimethyl-2-oxo-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-3-carboxylate?
The canonical SMILES for ethyl (3S,3aS,6S,8aS)-3,6-dimethyl-2-oxo-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-3-carboxylate is CCOC(=O)[C@@]1(C)C(=O)O[C@H]2C=C[C@@H](C)CC[C@H]21.
What is the InChIKey of ethyl (3S,3aS,6S,8aS)-3,6-dimethyl-2-oxo-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-3-carboxylate?
The InChIKey is XSOXZDJEJQDLCM-MIJXAVMKSA-N. The full InChI is InChI=1S/C14H20O4/c1-4-17-12(15)14(3)10-7-5-9(2)6-8-11(10)18-13(14)16/h6,8-11H,4-5,7H2,1-3H3/t9-,10+,11-,14-/m0/s1.
What are the key properties of ethyl (3S,3aS,6S,8aS)-3,6-dimethyl-2-oxo-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-3-carboxylate?
ethyl (3S,3aS,6S,8aS)-3,6-dimethyl-2-oxo-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-3-carboxylate has a molecular weight of 252.31 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,3aS,6S,8aS)-3,6-dimethyl-2-oxo-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-3-carboxylate is sourced from PubChem (CID 10610816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).