(5-hydroxy-4-oxopyran-2-yl)methyl 2-(2,3,3-trimethylcyclohexen-1-yl)prop-2-enoate

C18H22O5 — CID 142737544

IUPAC(5-hydroxy-4-oxopyran-2-yl)methyl 2-(2,3,3-trimethylcyclohexen-1-yl)prop-2-enoate
SMILESC=C(C(=O)OCc1cc(=O)c(O)co1)C1=C(C)C(C)(C)CCC1
InChIInChI=1S/C18H22O5/c1-11(14-6-5-7-18(3,4)12(14)2)17(21)23-9-13-8-15(19)16(20)10-22-13/h8,10,20H,1,5-7,9H2,2-4H3
InChIKeyOHXPXQBZDQVQJC-UHFFFAOYSA-N
MW318.37 g/mol
LogP3.47
Rot. Bonds4

About (5-hydroxy-4-oxopyran-2-yl)methyl 2-(2,3,3-trimethylcyclohexen-1-yl)prop-2-enoate

(5-hydroxy-4-oxopyran-2-yl)methyl 2-(2,3,3-trimethylcyclohexen-1-yl)prop-2-enoate (PubChem CID 142737544) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is (5-hydroxy-4-oxopyran-2-yl)methyl 2-(2,3,3-trimethylcyclohexen-1-yl)prop-2-enoate.

Molecular Properties

Compound Name(5-hydroxy-4-oxopyran-2-yl)methyl 2-(2,3,3-trimethylcyclohexen-1-yl)prop-2-enoate
PubChem CID142737544
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Name(5-hydroxy-4-oxopyran-2-yl)methyl 2-(2,3,3-trimethylcyclohexen-1-yl)prop-2-enoate
SMILESC=C(C(=O)OCc1cc(=O)c(O)co1)C1=C(C)C(C)(C)CCC1
InChIInChI=1S/C18H22O5/c1-11(14-6-5-7-18(3,4)12(14)2)17(21)23-9-13-8-15(19)16(20)10-22-13/h8,10,20H,1,5-7,9H2,2-4H3
InChIKeyOHXPXQBZDQVQJC-UHFFFAOYSA-N
XLogP3.47
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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(3R)-15-hydroxy-3,7,7-trimethyl-13-propan-2-yl-4-oxatricyclo[9.4.0.03,8]pentadeca-1(15),8,10,12-tetraene-5,14-dione
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(9S,12R,16S)-3-hydroxy-12,16-dimethyl-5-propan-2-yl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,5,7-tetraene-4,11-dione
CID 162676368
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Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-4-oxopyran-2-yl)methyl 2-(2,3,3-trimethylcyclohexen-1-yl)prop-2-enoate?
The IUPAC name of (5-hydroxy-4-oxopyran-2-yl)methyl 2-(2,3,3-trimethylcyclohexen-1-yl)prop-2-enoate (CID 142737544) is (5-hydroxy-4-oxopyran-2-yl)methyl 2-(2,3,3-trimethylcyclohexen-1-yl)prop-2-enoate.
What is the SMILES notation for (5-hydroxy-4-oxopyran-2-yl)methyl 2-(2,3,3-trimethylcyclohexen-1-yl)prop-2-enoate?
The canonical SMILES for (5-hydroxy-4-oxopyran-2-yl)methyl 2-(2,3,3-trimethylcyclohexen-1-yl)prop-2-enoate is C=C(C(=O)OCc1cc(=O)c(O)co1)C1=C(C)C(C)(C)CCC1.
What is the InChIKey of (5-hydroxy-4-oxopyran-2-yl)methyl 2-(2,3,3-trimethylcyclohexen-1-yl)prop-2-enoate?
The InChIKey is OHXPXQBZDQVQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O5/c1-11(14-6-5-7-18(3,4)12(14)2)17(21)23-9-13-8-15(19)16(20)10-22-13/h8,10,20H,1,5-7,9H2,2-4H3.
What are the key properties of (5-hydroxy-4-oxopyran-2-yl)methyl 2-(2,3,3-trimethylcyclohexen-1-yl)prop-2-enoate?
(5-hydroxy-4-oxopyran-2-yl)methyl 2-(2,3,3-trimethylcyclohexen-1-yl)prop-2-enoate has a molecular weight of 318.37 g/mol, XLogP of 3.47, 4 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)methyl 2-(2,3,3-trimethylcyclohexen-1-yl)prop-2-enoate is sourced from PubChem (CID 142737544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).