methyl (3R,6S,9S)-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6,9-bis(ethenyl)-2-oxo-1-oxaspiro[4.4]nonane-3-carboxylate

C22H24O4 — CID 101093997

IUPACmethyl (3R,6S,9S)-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6,9-bis(ethenyl)-2-oxo-1-oxaspiro[4.4]nonane-3-carboxylate
SMILESC=C[C@@H]1CC[C@@H](C=C)C12C[C@](C(=O)OC)(C1Cc3ccccc31)C(=O)O2
InChIInChI=1S/C22H24O4/c1-4-15-10-11-16(5-2)22(15)13-21(19(23)25-3,20(24)26-22)18-12-14-8-6-7-9-17(14)18/h4-9,15-16,18H,1-2,10-13H2,3H3/t15-,16-,18?,21-/m1/s1
InChIKeyUQUAPGFUJAOYGW-MQRNYLCMSA-N
MW352.43 g/mol
LogP3.57
Rot. Bonds4

About methyl (3R,6S,9S)-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6,9-bis(ethenyl)-2-oxo-1-oxaspiro[4.4]nonane-3-carboxylate

methyl (3R,6S,9S)-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6,9-bis(ethenyl)-2-oxo-1-oxaspiro[4.4]nonane-3-carboxylate (PubChem CID 101093997) has the molecular formula C22H24O4 and a molecular weight of 352.43 g/mol. Its IUPAC name is methyl (3R,6S,9S)-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6,9-bis(ethenyl)-2-oxo-1-oxaspiro[4.4]nonane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,6S,9S)-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6,9-bis(ethenyl)-2-oxo-1-oxaspiro[4.4]nonane-3-carboxylate
PubChem CID101093997
Molecular FormulaC22H24O4
Molecular Weight352.43 g/mol
Exact Mass352.17
IUPAC Namemethyl (3R,6S,9S)-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6,9-bis(ethenyl)-2-oxo-1-oxaspiro[4.4]nonane-3-carboxylate
SMILESC=C[C@@H]1CC[C@@H](C=C)C12C[C@](C(=O)OC)(C1Cc3ccccc31)C(=O)O2
InChIInChI=1S/C22H24O4/c1-4-15-10-11-16(5-2)22(15)13-21(19(23)25-3,20(24)26-22)18-12-14-8-6-7-9-17(14)18/h4-9,15-16,18H,1-2,10-13H2,3H3/t15-,16-,18?,21-/m1/s1
InChIKeyUQUAPGFUJAOYGW-MQRNYLCMSA-N
XLogP3.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (3R,6S,9S)-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6,9-bis(ethenyl)-2-oxo-1-oxaspiro[4.4]nonane-3-carboxylate with MolForge

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Related Compounds

methyl (3R,6S,9S)-6,9-bis(ethenyl)-3-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-oxo-1-oxaspiro[4.4]nonane-3-carboxylate
CID 10619907
methyl (3R,6S,9R)-6,9-bis(ethenyl)-2-oxo-3-propan-2-yl-1-oxaspiro[4.4]nonane-3-carboxylate
CID 10541676
methyl (1R,2S,5S,6R,15S,16R)-2-ethenyl-11-methoxy-17-oxo-18-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadeca-9(14),10,12-triene-16-carboxylate
CID 10786138
dimethyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-[[(2S)-2,5-bis(ethenyl)-1-phenylcyclopentyl]methyl]propanedioate
CID 177469865
methyl (3aS,8bR)-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate
CID 89472289
methyl (1S,3aS,8bR)-1-(2-chlorophenyl)-3-oxo-4,8b-dihydro-1H-indeno[1,2-c]furan-3a-carboxylate
CID 46915328
methyl (1R,3aS,6aR)-1-(2-methylphenyl)-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 135067589
methyl (1S,3S)-3-prop-2-enyl-3,4-dihydro-1H-isochromene-1-carboxylate
CID 10513746
dimethyl (2R,3aS,5S)-2-ethenyl-2,5-dihydro-1H-acenaphthylene-3a,5-dicarboxylate
CID 10957486
methyl (1R,2R)-2-(furan-2-carbonyl)-1-hydroxy-1,3-dihydroindene-2-carboxylate
CID 102596315
methyl (4S,4aS,9aS)-1,4-dibromo-3-oxo-4-phenyl-9,9a-dihydro-4aH-indeno[2,1-c]pyran-1-carboxylate
CID 10696076
methyl (3S)-3-methyl-1-oxo-4H-isochromene-3-carboxylate
CID 907846

Frequently Asked Questions

What is the IUPAC name of methyl (3R,6S,9S)-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6,9-bis(ethenyl)-2-oxo-1-oxaspiro[4.4]nonane-3-carboxylate?
The IUPAC name of methyl (3R,6S,9S)-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6,9-bis(ethenyl)-2-oxo-1-oxaspiro[4.4]nonane-3-carboxylate (CID 101093997) is methyl (3R,6S,9S)-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6,9-bis(ethenyl)-2-oxo-1-oxaspiro[4.4]nonane-3-carboxylate.
What is the SMILES notation for methyl (3R,6S,9S)-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6,9-bis(ethenyl)-2-oxo-1-oxaspiro[4.4]nonane-3-carboxylate?
The canonical SMILES for methyl (3R,6S,9S)-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6,9-bis(ethenyl)-2-oxo-1-oxaspiro[4.4]nonane-3-carboxylate is C=C[C@@H]1CC[C@@H](C=C)C12C[C@](C(=O)OC)(C1Cc3ccccc31)C(=O)O2.
What is the InChIKey of methyl (3R,6S,9S)-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6,9-bis(ethenyl)-2-oxo-1-oxaspiro[4.4]nonane-3-carboxylate?
The InChIKey is UQUAPGFUJAOYGW-MQRNYLCMSA-N. The full InChI is InChI=1S/C22H24O4/c1-4-15-10-11-16(5-2)22(15)13-21(19(23)25-3,20(24)26-22)18-12-14-8-6-7-9-17(14)18/h4-9,15-16,18H,1-2,10-13H2,3H3/t15-,16-,18?,21-/m1/s1.
What are the key properties of methyl (3R,6S,9S)-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6,9-bis(ethenyl)-2-oxo-1-oxaspiro[4.4]nonane-3-carboxylate?
methyl (3R,6S,9S)-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6,9-bis(ethenyl)-2-oxo-1-oxaspiro[4.4]nonane-3-carboxylate has a molecular weight of 352.43 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,6S,9S)-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6,9-bis(ethenyl)-2-oxo-1-oxaspiro[4.4]nonane-3-carboxylate is sourced from PubChem (CID 101093997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).