2-(5,9a-dimethyl-2-oxo-3,4,4a,5,6,7,8,9-octahydrocyclohepta[b]pyran-8-yl)prop-2-enoic acid

C15H22O4 — CID 133053862

IUPAC2-(5,9a-dimethyl-2-oxo-3,4,4a,5,6,7,8,9-octahydrocyclohepta[b]pyran-8-yl)prop-2-enoic acid
SMILESC=C(C(=O)O)C1CCC(C)C2CCC(=O)OC2(C)C1
InChIInChI=1S/C15H22O4/c1-9-4-5-11(10(2)14(17)18)8-15(3)12(9)6-7-13(16)19-15/h9,11-12H,2,4-8H2,1,3H3,(H,17,18)
InChIKeyPFEDOONBTJJKHZ-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.78
Rot. Bonds2

About 2-(5,9a-dimethyl-2-oxo-3,4,4a,5,6,7,8,9-octahydrocyclohepta[b]pyran-8-yl)prop-2-enoic acid

2-(5,9a-dimethyl-2-oxo-3,4,4a,5,6,7,8,9-octahydrocyclohepta[b]pyran-8-yl)prop-2-enoic acid (PubChem CID 133053862) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-(5,9a-dimethyl-2-oxo-3,4,4a,5,6,7,8,9-octahydrocyclohepta[b]pyran-8-yl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(5,9a-dimethyl-2-oxo-3,4,4a,5,6,7,8,9-octahydrocyclohepta[b]pyran-8-yl)prop-2-enoic acid
PubChem CID133053862
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name2-(5,9a-dimethyl-2-oxo-3,4,4a,5,6,7,8,9-octahydrocyclohepta[b]pyran-8-yl)prop-2-enoic acid
SMILESC=C(C(=O)O)C1CCC(C)C2CCC(=O)OC2(C)C1
InChIInChI=1S/C15H22O4/c1-9-4-5-11(10(2)14(17)18)8-15(3)12(9)6-7-13(16)19-15/h9,11-12H,2,4-8H2,1,3H3,(H,17,18)
InChIKeyPFEDOONBTJJKHZ-UHFFFAOYSA-N
XLogP2.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5,9a-dimethyl-2-oxo-3,4,4a,5,6,7,8,9-octahydrocyclohepta[b]pyran-8-yl)prop-2-enoic acid?
The IUPAC name of 2-(5,9a-dimethyl-2-oxo-3,4,4a,5,6,7,8,9-octahydrocyclohepta[b]pyran-8-yl)prop-2-enoic acid (CID 133053862) is 2-(5,9a-dimethyl-2-oxo-3,4,4a,5,6,7,8,9-octahydrocyclohepta[b]pyran-8-yl)prop-2-enoic acid.
What is the SMILES notation for 2-(5,9a-dimethyl-2-oxo-3,4,4a,5,6,7,8,9-octahydrocyclohepta[b]pyran-8-yl)prop-2-enoic acid?
The canonical SMILES for 2-(5,9a-dimethyl-2-oxo-3,4,4a,5,6,7,8,9-octahydrocyclohepta[b]pyran-8-yl)prop-2-enoic acid is C=C(C(=O)O)C1CCC(C)C2CCC(=O)OC2(C)C1.
What is the InChIKey of 2-(5,9a-dimethyl-2-oxo-3,4,4a,5,6,7,8,9-octahydrocyclohepta[b]pyran-8-yl)prop-2-enoic acid?
The InChIKey is PFEDOONBTJJKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-9-4-5-11(10(2)14(17)18)8-15(3)12(9)6-7-13(16)19-15/h9,11-12H,2,4-8H2,1,3H3,(H,17,18).
What are the key properties of 2-(5,9a-dimethyl-2-oxo-3,4,4a,5,6,7,8,9-octahydrocyclohepta[b]pyran-8-yl)prop-2-enoic acid?
2-(5,9a-dimethyl-2-oxo-3,4,4a,5,6,7,8,9-octahydrocyclohepta[b]pyran-8-yl)prop-2-enoic acid has a molecular weight of 266.34 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,9a-dimethyl-2-oxo-3,4,4a,5,6,7,8,9-octahydrocyclohepta[b]pyran-8-yl)prop-2-enoic acid is sourced from PubChem (CID 133053862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).