methyl (1S,2R,3R,7S,9S,11S)-3-ethenyl-9-methoxy-10-oxo-2-prop-2-enyl-8-oxatetracyclo[7.4.0.02,7.03,11]tridec-12-ene-13-carboxylate

C20H24O5 — CID 11035332

IUPACmethyl (1S,2R,3R,7S,9S,11S)-3-ethenyl-9-methoxy-10-oxo-2-prop-2-enyl-8-oxatetracyclo[7.4.0.02,7.03,11]tridec-12-ene-13-carboxylate
SMILESC=CC[C@]12[C@@H]3CCC[C@@]1(C=C)[C@@H]1C=C(C(=O)OC)[C@H]2[C@](OC)(O3)C1=O
InChIInChI=1S/C20H24O5/c1-5-9-19-14-8-7-10-18(19,6-2)13-11-12(17(22)23-3)15(19)20(24-4,25-14)16(13)21/h5-6,11,13-15H,1-2,7-10H2,3-4H3/t13-,14+,15-,18+,19-,20+/m1/s1
InChIKeyIXPURJRSUBVLHX-UGCNJCKESA-N
MW344.41 g/mol
LogP2.57
Rot. Bonds5

About methyl (1S,2R,3R,7S,9S,11S)-3-ethenyl-9-methoxy-10-oxo-2-prop-2-enyl-8-oxatetracyclo[7.4.0.02,7.03,11]tridec-12-ene-13-carboxylate

methyl (1S,2R,3R,7S,9S,11S)-3-ethenyl-9-methoxy-10-oxo-2-prop-2-enyl-8-oxatetracyclo[7.4.0.02,7.03,11]tridec-12-ene-13-carboxylate (PubChem CID 11035332) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is methyl (1S,2R,3R,7S,9S,11S)-3-ethenyl-9-methoxy-10-oxo-2-prop-2-enyl-8-oxatetracyclo[7.4.0.02,7.03,11]tridec-12-ene-13-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,3R,7S,9S,11S)-3-ethenyl-9-methoxy-10-oxo-2-prop-2-enyl-8-oxatetracyclo[7.4.0.02,7.03,11]tridec-12-ene-13-carboxylate
PubChem CID11035332
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Namemethyl (1S,2R,3R,7S,9S,11S)-3-ethenyl-9-methoxy-10-oxo-2-prop-2-enyl-8-oxatetracyclo[7.4.0.02,7.03,11]tridec-12-ene-13-carboxylate
SMILESC=CC[C@]12[C@@H]3CCC[C@@]1(C=C)[C@@H]1C=C(C(=O)OC)[C@H]2[C@](OC)(O3)C1=O
InChIInChI=1S/C20H24O5/c1-5-9-19-14-8-7-10-18(19,6-2)13-11-12(17(22)23-3)15(19)20(24-4,25-14)16(13)21/h5-6,11,13-15H,1-2,7-10H2,3-4H3/t13-,14+,15-,18+,19-,20+/m1/s1
InChIKeyIXPURJRSUBVLHX-UGCNJCKESA-N
XLogP2.57
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1S,2R,3R,7S,9S,11S)-3-ethenyl-9-methoxy-10-oxo-2-prop-2-enyl-8-oxatetracyclo[7.4.0.02,7.03,11]tridec-12-ene-13-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,3R,7S,9S,11S)-3-ethenyl-9-methoxy-10-oxo-2-prop-2-enyl-8-oxatetracyclo[7.4.0.02,7.03,11]tridec-12-ene-13-carboxylate?
The IUPAC name of methyl (1S,2R,3R,7S,9S,11S)-3-ethenyl-9-methoxy-10-oxo-2-prop-2-enyl-8-oxatetracyclo[7.4.0.02,7.03,11]tridec-12-ene-13-carboxylate (CID 11035332) is methyl (1S,2R,3R,7S,9S,11S)-3-ethenyl-9-methoxy-10-oxo-2-prop-2-enyl-8-oxatetracyclo[7.4.0.02,7.03,11]tridec-12-ene-13-carboxylate.
What is the SMILES notation for methyl (1S,2R,3R,7S,9S,11S)-3-ethenyl-9-methoxy-10-oxo-2-prop-2-enyl-8-oxatetracyclo[7.4.0.02,7.03,11]tridec-12-ene-13-carboxylate?
The canonical SMILES for methyl (1S,2R,3R,7S,9S,11S)-3-ethenyl-9-methoxy-10-oxo-2-prop-2-enyl-8-oxatetracyclo[7.4.0.02,7.03,11]tridec-12-ene-13-carboxylate is C=CC[C@]12[C@@H]3CCC[C@@]1(C=C)[C@@H]1C=C(C(=O)OC)[C@H]2[C@](OC)(O3)C1=O.
What is the InChIKey of methyl (1S,2R,3R,7S,9S,11S)-3-ethenyl-9-methoxy-10-oxo-2-prop-2-enyl-8-oxatetracyclo[7.4.0.02,7.03,11]tridec-12-ene-13-carboxylate?
The InChIKey is IXPURJRSUBVLHX-UGCNJCKESA-N. The full InChI is InChI=1S/C20H24O5/c1-5-9-19-14-8-7-10-18(19,6-2)13-11-12(17(22)23-3)15(19)20(24-4,25-14)16(13)21/h5-6,11,13-15H,1-2,7-10H2,3-4H3/t13-,14+,15-,18+,19-,20+/m1/s1.
What are the key properties of methyl (1S,2R,3R,7S,9S,11S)-3-ethenyl-9-methoxy-10-oxo-2-prop-2-enyl-8-oxatetracyclo[7.4.0.02,7.03,11]tridec-12-ene-13-carboxylate?
methyl (1S,2R,3R,7S,9S,11S)-3-ethenyl-9-methoxy-10-oxo-2-prop-2-enyl-8-oxatetracyclo[7.4.0.02,7.03,11]tridec-12-ene-13-carboxylate has a molecular weight of 344.41 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,3R,7S,9S,11S)-3-ethenyl-9-methoxy-10-oxo-2-prop-2-enyl-8-oxatetracyclo[7.4.0.02,7.03,11]tridec-12-ene-13-carboxylate is sourced from PubChem (CID 11035332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).