methyl (E)-4-[(1S,2S,7R,9S)-5-methyl-4,6,10-trioxatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-trien-12-yl]but-3-enoate

C19H22O5 — CID 11198293

IUPACmethyl (E)-4-[(1S,2S,7R,9S)-5-methyl-4,6,10-trioxatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-trien-12-yl]but-3-enoate
SMILESCOC(=O)C/C=C/c1cccc2c1O[C@H]1C[C@H]3OC(C)OC[C@@H]3[C@@H]21
InChIInChI=1S/C19H22O5/c1-11-22-10-14-15(23-11)9-16-18(14)13-7-3-5-12(19(13)24-16)6-4-8-17(20)21-2/h3-7,11,14-16,18H,8-10H2,1-2H3/b6-4+/t11?,14-,15+,16-,18+/m0/s1
InChIKeyCOGBEBNRBWGKBE-HNEWIXSWSA-N
MW330.38 g/mol
LogP2.89
Rot. Bonds3

About methyl (E)-4-[(1S,2S,7R,9S)-5-methyl-4,6,10-trioxatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-trien-12-yl]but-3-enoate

methyl (E)-4-[(1S,2S,7R,9S)-5-methyl-4,6,10-trioxatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-trien-12-yl]but-3-enoate (PubChem CID 11198293) has the molecular formula C19H22O5 and a molecular weight of 330.38 g/mol. Its IUPAC name is methyl (E)-4-[(1S,2S,7R,9S)-5-methyl-4,6,10-trioxatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-trien-12-yl]but-3-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[(1S,2S,7R,9S)-5-methyl-4,6,10-trioxatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-trien-12-yl]but-3-enoate
PubChem CID11198293
Molecular FormulaC19H22O5
Molecular Weight330.38 g/mol
Exact Mass330.15
IUPAC Namemethyl (E)-4-[(1S,2S,7R,9S)-5-methyl-4,6,10-trioxatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-trien-12-yl]but-3-enoate
SMILESCOC(=O)C/C=C/c1cccc2c1O[C@H]1C[C@H]3OC(C)OC[C@@H]3[C@@H]21
InChIInChI=1S/C19H22O5/c1-11-22-10-14-15(23-11)9-16-18(14)13-7-3-5-12(19(13)24-16)6-4-8-17(20)21-2/h3-7,11,14-16,18H,8-10H2,1-2H3/b6-4+/t11?,14-,15+,16-,18+/m0/s1
InChIKeyCOGBEBNRBWGKBE-HNEWIXSWSA-N
XLogP2.89
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (E)-4-[(1S,2S,7R,9S)-5-methyl-4,6,10-trioxatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-trien-12-yl]but-3-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[(1S,2S,7R,9S)-5-methyl-4,6,10-trioxatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-trien-12-yl]but-3-enoate?
The IUPAC name of methyl (E)-4-[(1S,2S,7R,9S)-5-methyl-4,6,10-trioxatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-trien-12-yl]but-3-enoate (CID 11198293) is methyl (E)-4-[(1S,2S,7R,9S)-5-methyl-4,6,10-trioxatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-trien-12-yl]but-3-enoate.
What is the SMILES notation for methyl (E)-4-[(1S,2S,7R,9S)-5-methyl-4,6,10-trioxatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-trien-12-yl]but-3-enoate?
The canonical SMILES for methyl (E)-4-[(1S,2S,7R,9S)-5-methyl-4,6,10-trioxatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-trien-12-yl]but-3-enoate is COC(=O)C/C=C/c1cccc2c1O[C@H]1C[C@H]3OC(C)OC[C@@H]3[C@@H]21.
What is the InChIKey of methyl (E)-4-[(1S,2S,7R,9S)-5-methyl-4,6,10-trioxatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-trien-12-yl]but-3-enoate?
The InChIKey is COGBEBNRBWGKBE-HNEWIXSWSA-N. The full InChI is InChI=1S/C19H22O5/c1-11-22-10-14-15(23-11)9-16-18(14)13-7-3-5-12(19(13)24-16)6-4-8-17(20)21-2/h3-7,11,14-16,18H,8-10H2,1-2H3/b6-4+/t11?,14-,15+,16-,18+/m0/s1.
What are the key properties of methyl (E)-4-[(1S,2S,7R,9S)-5-methyl-4,6,10-trioxatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-trien-12-yl]but-3-enoate?
methyl (E)-4-[(1S,2S,7R,9S)-5-methyl-4,6,10-trioxatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-trien-12-yl]but-3-enoate has a molecular weight of 330.38 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[(1S,2S,7R,9S)-5-methyl-4,6,10-trioxatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-trien-12-yl]but-3-enoate is sourced from PubChem (CID 11198293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).