(5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-2-enoate

C18H22O5 — CID 135350409

IUPAC(5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-2-enoate
SMILESCC1=CCCC(C)(C)C1/C=C/C(=O)OCc1cc(=O)c(O)co1
InChIInChI=1S/C18H22O5/c1-12-5-4-8-18(2,3)14(12)6-7-17(21)23-10-13-9-15(19)16(20)11-22-13/h5-7,9,11,14,20H,4,8,10H2,1-3H3/b7-6+
InChIKeyIMVBXWGTEZKAEZ-VOTSOKGWSA-N
MW318.37 g/mol
LogP3.33
Rot. Bonds4

About (5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-2-enoate

(5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-2-enoate (PubChem CID 135350409) 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 (E)-3-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-2-enoate.

Molecular Properties

Compound Name(5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-2-enoate
PubChem CID135350409
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Name(5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-2-enoate
SMILESCC1=CCCC(C)(C)C1/C=C/C(=O)OCc1cc(=O)c(O)co1
InChIInChI=1S/C18H22O5/c1-12-5-4-8-18(2,3)14(12)6-7-17(21)23-10-13-9-15(19)16(20)11-22-13/h5-7,9,11,14,20H,4,8,10H2,1-3H3/b7-6+
InChIKeyIMVBXWGTEZKAEZ-VOTSOKGWSA-N
XLogP3.33
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 ≤ 53.33
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)methyl (E)-3-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-2-enoate?
The IUPAC name of (5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-2-enoate (CID 135350409) is (5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-2-enoate.
What is the SMILES notation for (5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-2-enoate?
The canonical SMILES for (5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-2-enoate is CC1=CCCC(C)(C)C1/C=C/C(=O)OCc1cc(=O)c(O)co1.
What is the InChIKey of (5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-2-enoate?
The InChIKey is IMVBXWGTEZKAEZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H22O5/c1-12-5-4-8-18(2,3)14(12)6-7-17(21)23-10-13-9-15(19)16(20)11-22-13/h5-7,9,11,14,20H,4,8,10H2,1-3H3/b7-6+.
What are the key properties of (5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-2-enoate?
(5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-2-enoate has a molecular weight of 318.37 g/mol, XLogP of 3.33, 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 (E)-3-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-2-enoate is sourced from PubChem (CID 135350409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).