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

C23H26O5 — CID 10619907

IUPACmethyl (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
SMILESC=C[C@@H]1CC[C@@H](C=C)C12C[C@](C(=O)OC)(C1Cc3cc(OC)ccc31)C(=O)O2
InChIInChI=1S/C23H26O5/c1-5-15-7-8-16(6-2)23(15)13-22(20(24)27-4,21(25)28-23)19-12-14-11-17(26-3)9-10-18(14)19/h5-6,9-11,15-16,19H,1-2,7-8,12-13H2,3-4H3/t15-,16-,19?,22-/m1/s1
InChIKeyWHCWABBLXZFLAR-FTXMTBLOSA-N
MW382.46 g/mol
LogP3.58
Rot. Bonds5

About 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

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 (PubChem CID 10619907) has the molecular formula C23H26O5 and a molecular weight of 382.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID10619907
Molecular FormulaC23H26O5
Molecular Weight382.46 g/mol
Exact Mass382.18
IUPAC Namemethyl (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
SMILESC=C[C@@H]1CC[C@@H](C=C)C12C[C@](C(=O)OC)(C1Cc3cc(OC)ccc31)C(=O)O2
InChIInChI=1S/C23H26O5/c1-5-15-7-8-16(6-2)23(15)13-22(20(24)27-4,21(25)28-23)19-12-14-11-17(26-3)9-10-18(14)19/h5-6,9-11,15-16,19H,1-2,7-8,12-13H2,3-4H3/t15-,16-,19?,22-/m1/s1
InChIKeyWHCWABBLXZFLAR-FTXMTBLOSA-N
XLogP3.58
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-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 with MolForge

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Related Compounds

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
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
methyl (3R,6S,9R)-6,9-bis(ethenyl)-2-oxo-3-propan-2-yl-1-oxaspiro[4.4]nonane-3-carboxylate
CID 10541676
(1S,2R,5R,6S,15S,16S)-2-ethenyl-11-methoxy-18-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadeca-9(14),10,12-trien-17-one
CID 101094008
cis-methyl (3S,4S)-4-ethenyl-3-[2-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)ethyl]-3-methyl-2-oxocyclopentane-1-carboxylate
CID 135049957
dimethyl (8S,9R,13S,14R,17R)-13-(4-bromophenyl)-17-ethenyl-3-methoxy-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-11,11-dicarboxylate
CID 135025611
dimethyl 6-methoxy-1-oxo-4H-isochromene-3,3-dicarboxylate
CID 2752718
methyl 1-amino-5-methoxy-2,3-dihydro-1H-indene-2-carboxylate
CID 115032558
methyl (1R,3aS,6aR)-1-(4-methoxyphenyl)-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 135068541
methyl 2-hydroxy-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3-methylbutanoate
CID 79304285
(1R,2S)-2-ethenyl-6-methoxy-1-methyl-1,2,3,4-tetrahydronaphthalene
CID 45103435
methyl (2R,3S)-3-ethenyl-2-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylate
CID 101060305

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C[C@@H]1CC[C@@H](C=C)C12C[C@](C(=O)OC)(C1Cc3cc(OC)ccc31)C(=O)O2.
What is the InChIKey of 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?
The InChIKey is WHCWABBLXZFLAR-FTXMTBLOSA-N. The full InChI is InChI=1S/C23H26O5/c1-5-15-7-8-16(6-2)23(15)13-22(20(24)27-4,21(25)28-23)19-12-14-11-17(26-3)9-10-18(14)19/h5-6,9-11,15-16,19H,1-2,7-8,12-13H2,3-4H3/t15-,16-,19?,22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 382.46 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10619907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).