(5-hydroxy-4-oxopyran-2-yl) 2-(1,2,3-trimethylcyclohex-2-en-1-yl)prop-2-enoate

C17H20O5 — CID 174919089

IUPAC(5-hydroxy-4-oxopyran-2-yl) 2-(1,2,3-trimethylcyclohex-2-en-1-yl)prop-2-enoate
SMILESC=C(C(=O)Oc1cc(=O)c(O)co1)C1(C)CCCC(C)=C1C
InChIInChI=1S/C17H20O5/c1-10-6-5-7-17(4,11(10)2)12(3)16(20)22-15-8-13(18)14(19)9-21-15/h8-9,19H,3,5-7H2,1-2,4H3
InChIKeyGTNVKNSNVKCBNM-UHFFFAOYSA-N
MW304.34 g/mol
LogP3.33
Rot. Bonds3

About (5-hydroxy-4-oxopyran-2-yl) 2-(1,2,3-trimethylcyclohex-2-en-1-yl)prop-2-enoate

(5-hydroxy-4-oxopyran-2-yl) 2-(1,2,3-trimethylcyclohex-2-en-1-yl)prop-2-enoate (PubChem CID 174919089) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is (5-hydroxy-4-oxopyran-2-yl) 2-(1,2,3-trimethylcyclohex-2-en-1-yl)prop-2-enoate.

Molecular Properties

Compound Name(5-hydroxy-4-oxopyran-2-yl) 2-(1,2,3-trimethylcyclohex-2-en-1-yl)prop-2-enoate
PubChem CID174919089
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Name(5-hydroxy-4-oxopyran-2-yl) 2-(1,2,3-trimethylcyclohex-2-en-1-yl)prop-2-enoate
SMILESC=C(C(=O)Oc1cc(=O)c(O)co1)C1(C)CCCC(C)=C1C
InChIInChI=1S/C17H20O5/c1-10-6-5-7-17(4,11(10)2)12(3)16(20)22-15-8-13(18)14(19)9-21-15/h8-9,19H,3,5-7H2,1-2,4H3
InChIKeyGTNVKNSNVKCBNM-UHFFFAOYSA-N
XLogP3.33
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (5-hydroxy-4-oxopyran-2-yl) 2-(1,2,3-trimethylcyclohex-2-en-1-yl)prop-2-enoate?
The IUPAC name of (5-hydroxy-4-oxopyran-2-yl) 2-(1,2,3-trimethylcyclohex-2-en-1-yl)prop-2-enoate (CID 174919089) is (5-hydroxy-4-oxopyran-2-yl) 2-(1,2,3-trimethylcyclohex-2-en-1-yl)prop-2-enoate.
What is the SMILES notation for (5-hydroxy-4-oxopyran-2-yl) 2-(1,2,3-trimethylcyclohex-2-en-1-yl)prop-2-enoate?
The canonical SMILES for (5-hydroxy-4-oxopyran-2-yl) 2-(1,2,3-trimethylcyclohex-2-en-1-yl)prop-2-enoate is C=C(C(=O)Oc1cc(=O)c(O)co1)C1(C)CCCC(C)=C1C.
What is the InChIKey of (5-hydroxy-4-oxopyran-2-yl) 2-(1,2,3-trimethylcyclohex-2-en-1-yl)prop-2-enoate?
The InChIKey is GTNVKNSNVKCBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O5/c1-10-6-5-7-17(4,11(10)2)12(3)16(20)22-15-8-13(18)14(19)9-21-15/h8-9,19H,3,5-7H2,1-2,4H3.
What are the key properties of (5-hydroxy-4-oxopyran-2-yl) 2-(1,2,3-trimethylcyclohex-2-en-1-yl)prop-2-enoate?
(5-hydroxy-4-oxopyran-2-yl) 2-(1,2,3-trimethylcyclohex-2-en-1-yl)prop-2-enoate has a molecular weight of 304.34 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-4-oxopyran-2-yl) 2-(1,2,3-trimethylcyclohex-2-en-1-yl)prop-2-enoate is sourced from PubChem (CID 174919089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).