[(1R)-5-formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl] 2-(acetyloxymethyl)but-2-enoate

C17H22O5 — CID 162881232

IUPAC[(1R)-5-formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl] 2-(acetyloxymethyl)but-2-enoate
SMILESCC=C(COC(C)=O)C(=O)O[C@@H]1C(C)=CC=C(C=O)C1(C)C
InChIInChI=1S/C17H22O5/c1-6-13(10-21-12(3)19)16(20)22-15-11(2)7-8-14(9-18)17(15,4)5/h6-9,15H,10H2,1-5H3/t15-/m1/s1
InChIKeyOKPRNLNBOBRCMN-OAHLLOKOSA-N
MW306.36 g/mol
LogP2.52
Rot. Bonds5

About [(1R)-5-formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl] 2-(acetyloxymethyl)but-2-enoate

[(1R)-5-formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl] 2-(acetyloxymethyl)but-2-enoate (PubChem CID 162881232) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is [(1R)-5-formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl] 2-(acetyloxymethyl)but-2-enoate.

Molecular Properties

Compound Name[(1R)-5-formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl] 2-(acetyloxymethyl)but-2-enoate
PubChem CID162881232
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name[(1R)-5-formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl] 2-(acetyloxymethyl)but-2-enoate
SMILESCC=C(COC(C)=O)C(=O)O[C@@H]1C(C)=CC=C(C=O)C1(C)C
InChIInChI=1S/C17H22O5/c1-6-13(10-21-12(3)19)16(20)22-15-11(2)7-8-14(9-18)17(15,4)5/h6-9,15H,10H2,1-5H3/t15-/m1/s1
InChIKeyOKPRNLNBOBRCMN-OAHLLOKOSA-N
XLogP2.52
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-5-formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl] 2-(acetyloxymethyl)but-2-enoate?
The IUPAC name of [(1R)-5-formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl] 2-(acetyloxymethyl)but-2-enoate (CID 162881232) is [(1R)-5-formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl] 2-(acetyloxymethyl)but-2-enoate.
What is the SMILES notation for [(1R)-5-formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl] 2-(acetyloxymethyl)but-2-enoate?
The canonical SMILES for [(1R)-5-formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl] 2-(acetyloxymethyl)but-2-enoate is CC=C(COC(C)=O)C(=O)O[C@@H]1C(C)=CC=C(C=O)C1(C)C.
What is the InChIKey of [(1R)-5-formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl] 2-(acetyloxymethyl)but-2-enoate?
The InChIKey is OKPRNLNBOBRCMN-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H22O5/c1-6-13(10-21-12(3)19)16(20)22-15-11(2)7-8-14(9-18)17(15,4)5/h6-9,15H,10H2,1-5H3/t15-/m1/s1.
What are the key properties of [(1R)-5-formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl] 2-(acetyloxymethyl)but-2-enoate?
[(1R)-5-formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl] 2-(acetyloxymethyl)but-2-enoate has a molecular weight of 306.36 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-5-formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl] 2-(acetyloxymethyl)but-2-enoate is sourced from PubChem (CID 162881232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).