(E)-2-[(3R,6R,7R)-3-methyl-10-oxo-6-[(E)-prop-1-enyl]-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-13-yl]pent-2-enal

C19H22O5 — CID 132837565

IUPAC(E)-2-[(3R,6R,7R)-3-methyl-10-oxo-6-[(E)-prop-1-enyl]-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-13-yl]pent-2-enal
SMILESC/C=C/[C@H]1CO[C@]2(C)Oc3c(/C(C=O)=C\CC)coc(=O)c3C[C@H]12
InChIInChI=1S/C19H22O5/c1-4-6-12(9-20)15-11-22-18(21)14-8-16-13(7-5-2)10-23-19(16,3)24-17(14)15/h5-7,9,11,13,16H,4,8,10H2,1-3H3/b7-5+,12-6-/t13-,16+,19+/m0/s1
InChIKeyXCCRIMCUROIIKJ-VEOLBBLCSA-N
MW330.38 g/mol
LogP3.12
Rot. Bonds4

About (E)-2-[(3R,6R,7R)-3-methyl-10-oxo-6-[(E)-prop-1-enyl]-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-13-yl]pent-2-enal

(E)-2-[(3R,6R,7R)-3-methyl-10-oxo-6-[(E)-prop-1-enyl]-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-13-yl]pent-2-enal (PubChem CID 132837565) has the molecular formula C19H22O5 and a molecular weight of 330.38 g/mol. Its IUPAC name is (E)-2-[(3R,6R,7R)-3-methyl-10-oxo-6-[(E)-prop-1-enyl]-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-13-yl]pent-2-enal.

Molecular Properties

Compound Name(E)-2-[(3R,6R,7R)-3-methyl-10-oxo-6-[(E)-prop-1-enyl]-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-13-yl]pent-2-enal
PubChem CID132837565
Molecular FormulaC19H22O5
Molecular Weight330.38 g/mol
Exact Mass330.15
IUPAC Name(E)-2-[(3R,6R,7R)-3-methyl-10-oxo-6-[(E)-prop-1-enyl]-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-13-yl]pent-2-enal
SMILESC/C=C/[C@H]1CO[C@]2(C)Oc3c(/C(C=O)=C\CC)coc(=O)c3C[C@H]12
InChIInChI=1S/C19H22O5/c1-4-6-12(9-20)15-11-22-18(21)14-8-16-13(7-5-2)10-23-19(16,3)24-17(14)15/h5-7,9,11,13,16H,4,8,10H2,1-3H3/b7-5+,12-6-/t13-,16+,19+/m0/s1
InChIKeyXCCRIMCUROIIKJ-VEOLBBLCSA-N
XLogP3.12
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (E)-2-[(3R,6R,7R)-3-methyl-10-oxo-6-[(E)-prop-1-enyl]-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-13-yl]pent-2-enal?
The IUPAC name of (E)-2-[(3R,6R,7R)-3-methyl-10-oxo-6-[(E)-prop-1-enyl]-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-13-yl]pent-2-enal (CID 132837565) is (E)-2-[(3R,6R,7R)-3-methyl-10-oxo-6-[(E)-prop-1-enyl]-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-13-yl]pent-2-enal.
What is the SMILES notation for (E)-2-[(3R,6R,7R)-3-methyl-10-oxo-6-[(E)-prop-1-enyl]-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-13-yl]pent-2-enal?
The canonical SMILES for (E)-2-[(3R,6R,7R)-3-methyl-10-oxo-6-[(E)-prop-1-enyl]-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-13-yl]pent-2-enal is C/C=C/[C@H]1CO[C@]2(C)Oc3c(/C(C=O)=C\CC)coc(=O)c3C[C@H]12.
What is the InChIKey of (E)-2-[(3R,6R,7R)-3-methyl-10-oxo-6-[(E)-prop-1-enyl]-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-13-yl]pent-2-enal?
The InChIKey is XCCRIMCUROIIKJ-VEOLBBLCSA-N. The full InChI is InChI=1S/C19H22O5/c1-4-6-12(9-20)15-11-22-18(21)14-8-16-13(7-5-2)10-23-19(16,3)24-17(14)15/h5-7,9,11,13,16H,4,8,10H2,1-3H3/b7-5+,12-6-/t13-,16+,19+/m0/s1.
What are the key properties of (E)-2-[(3R,6R,7R)-3-methyl-10-oxo-6-[(E)-prop-1-enyl]-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-13-yl]pent-2-enal?
(E)-2-[(3R,6R,7R)-3-methyl-10-oxo-6-[(E)-prop-1-enyl]-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-13-yl]pent-2-enal has a molecular weight of 330.38 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(3R,6R,7R)-3-methyl-10-oxo-6-[(E)-prop-1-enyl]-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-13-yl]pent-2-enal is sourced from PubChem (CID 132837565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).