(E)-2-methyl-3-[(1S,4S,6R,7S)-4,6,7-trimethyl-3,5-dioxo-2-oxabicyclo[2.2.1]heptan-7-yl]prop-2-enal

C13H16O4 — CID 101456234

IUPAC(E)-2-methyl-3-[(1S,4S,6R,7S)-4,6,7-trimethyl-3,5-dioxo-2-oxabicyclo[2.2.1]heptan-7-yl]prop-2-enal
SMILESC/C(C=O)=C\[C@]1(C)[C@H]2OC(=O)[C@]1(C)C(=O)[C@@H]2C
InChIInChI=1S/C13H16O4/c1-7(6-14)5-12(3)10-8(2)9(15)13(12,4)11(16)17-10/h5-6,8,10H,1-4H3/b7-5+/t8-,10-,12+,13-/m0/s1
InChIKeyCUYWPEYQYWYUOH-HWZVTXGHSA-N
MW236.27 g/mol
LogP1.29
Rot. Bonds2

About (E)-2-methyl-3-[(1S,4S,6R,7S)-4,6,7-trimethyl-3,5-dioxo-2-oxabicyclo[2.2.1]heptan-7-yl]prop-2-enal

(E)-2-methyl-3-[(1S,4S,6R,7S)-4,6,7-trimethyl-3,5-dioxo-2-oxabicyclo[2.2.1]heptan-7-yl]prop-2-enal (PubChem CID 101456234) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is (E)-2-methyl-3-[(1S,4S,6R,7S)-4,6,7-trimethyl-3,5-dioxo-2-oxabicyclo[2.2.1]heptan-7-yl]prop-2-enal.

Molecular Properties

Compound Name(E)-2-methyl-3-[(1S,4S,6R,7S)-4,6,7-trimethyl-3,5-dioxo-2-oxabicyclo[2.2.1]heptan-7-yl]prop-2-enal
PubChem CID101456234
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name(E)-2-methyl-3-[(1S,4S,6R,7S)-4,6,7-trimethyl-3,5-dioxo-2-oxabicyclo[2.2.1]heptan-7-yl]prop-2-enal
SMILESC/C(C=O)=C\[C@]1(C)[C@H]2OC(=O)[C@]1(C)C(=O)[C@@H]2C
InChIInChI=1S/C13H16O4/c1-7(6-14)5-12(3)10-8(2)9(15)13(12,4)11(16)17-10/h5-6,8,10H,1-4H3/b7-5+/t8-,10-,12+,13-/m0/s1
InChIKeyCUYWPEYQYWYUOH-HWZVTXGHSA-N
XLogP1.29
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-3-[(1S,4S,6R,7S)-4,6,7-trimethyl-3,5-dioxo-2-oxabicyclo[2.2.1]heptan-7-yl]prop-2-enal?
The IUPAC name of (E)-2-methyl-3-[(1S,4S,6R,7S)-4,6,7-trimethyl-3,5-dioxo-2-oxabicyclo[2.2.1]heptan-7-yl]prop-2-enal (CID 101456234) is (E)-2-methyl-3-[(1S,4S,6R,7S)-4,6,7-trimethyl-3,5-dioxo-2-oxabicyclo[2.2.1]heptan-7-yl]prop-2-enal.
What is the SMILES notation for (E)-2-methyl-3-[(1S,4S,6R,7S)-4,6,7-trimethyl-3,5-dioxo-2-oxabicyclo[2.2.1]heptan-7-yl]prop-2-enal?
The canonical SMILES for (E)-2-methyl-3-[(1S,4S,6R,7S)-4,6,7-trimethyl-3,5-dioxo-2-oxabicyclo[2.2.1]heptan-7-yl]prop-2-enal is C/C(C=O)=C\[C@]1(C)[C@H]2OC(=O)[C@]1(C)C(=O)[C@@H]2C.
What is the InChIKey of (E)-2-methyl-3-[(1S,4S,6R,7S)-4,6,7-trimethyl-3,5-dioxo-2-oxabicyclo[2.2.1]heptan-7-yl]prop-2-enal?
The InChIKey is CUYWPEYQYWYUOH-HWZVTXGHSA-N. The full InChI is InChI=1S/C13H16O4/c1-7(6-14)5-12(3)10-8(2)9(15)13(12,4)11(16)17-10/h5-6,8,10H,1-4H3/b7-5+/t8-,10-,12+,13-/m0/s1.
What are the key properties of (E)-2-methyl-3-[(1S,4S,6R,7S)-4,6,7-trimethyl-3,5-dioxo-2-oxabicyclo[2.2.1]heptan-7-yl]prop-2-enal?
(E)-2-methyl-3-[(1S,4S,6R,7S)-4,6,7-trimethyl-3,5-dioxo-2-oxabicyclo[2.2.1]heptan-7-yl]prop-2-enal has a molecular weight of 236.27 g/mol, XLogP of 1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-3-[(1S,4S,6R,7S)-4,6,7-trimethyl-3,5-dioxo-2-oxabicyclo[2.2.1]heptan-7-yl]prop-2-enal is sourced from PubChem (CID 101456234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).