methyl 3-[(1R,5S,6S,8S,9S)-9-hydroxy-5-methyl-12-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate

C18H24O4 — CID 163061515

IUPACmethyl 3-[(1R,5S,6S,8S,9S)-9-hydroxy-5-methyl-12-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate
SMILESC=C1C[C@@]23C=CC(=O)[C@@](C)(CCC(=O)OC)[C@H]2C[C@@H]1[C@@H](O)C3
InChIInChI=1S/C18H24O4/c1-11-9-18-7-4-15(20)17(2,6-5-16(21)22-3)14(18)8-12(11)13(19)10-18/h4,7,12-14,19H,1,5-6,8-10H2,2-3H3/t12-,13-,14+,17-,18+/m0/s1
InChIKeyYNZQBHPCQCEONI-LQZABQIISA-N
MW304.39 g/mol
LogP2.42
Rot. Bonds3

About methyl 3-[(1R,5S,6S,8S,9S)-9-hydroxy-5-methyl-12-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate

methyl 3-[(1R,5S,6S,8S,9S)-9-hydroxy-5-methyl-12-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate (PubChem CID 163061515) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is methyl 3-[(1R,5S,6S,8S,9S)-9-hydroxy-5-methyl-12-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1R,5S,6S,8S,9S)-9-hydroxy-5-methyl-12-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate
PubChem CID163061515
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Namemethyl 3-[(1R,5S,6S,8S,9S)-9-hydroxy-5-methyl-12-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate
SMILESC=C1C[C@@]23C=CC(=O)[C@@](C)(CCC(=O)OC)[C@H]2C[C@@H]1[C@@H](O)C3
InChIInChI=1S/C18H24O4/c1-11-9-18-7-4-15(20)17(2,6-5-16(21)22-3)14(18)8-12(11)13(19)10-18/h4,7,12-14,19H,1,5-6,8-10H2,2-3H3/t12-,13-,14+,17-,18+/m0/s1
InChIKeyYNZQBHPCQCEONI-LQZABQIISA-N
XLogP2.42
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[(1R,5S,6S,8S,9S)-9-hydroxy-5-methyl-12-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate with MolForge

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Related Compounds

3-[(5S)-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoic acid
CID 135032378
methyl 3-[(1S,5S,6R,7S,9R,12R)-12-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoate
CID 139583335
(2S)-2-methyl-5-[(1S,5S,6R,8S)-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]pentanoic acid
CID 71546129
[2,4-dihydroxy-3-[3-[(1S,5S,8S)-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoylamino]phenyl] formate
CID 88857664
2-hydroxy-3-[3-[(1S,5S,8S)-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoylamino]-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 134827963
methyl 2-[(1S,3R,5R,8aR)-5-(dihydroxymethyl)-3-hydroxy-5,8a-dimethyl-2-methylidene-8-oxo-1,3,4,4a-tetrahydronaphthalen-1-yl]acetate
CID 164574422
2,4-dihydroxy-3-[3-[(1R,5S,8R)-11-hydroxy-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoylamino]benzoic acid
CID 134828048
methyl 3-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate
CID 70480866
tert-butyl 3-[(5R)-5,11,11-trimethyl-4-oxo-10,12-dioxatetracyclo[6.5.2.01,6.09,13]pentadec-2-en-5-yl]propanoate
CID 135032231
methyl 3-[(1S,2S,7S,8R)-2,5-dimethyl-3,6-dioxo-1-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]propanoate
CID 102515850
(1S,6S,7R,9R)-7-hydroxy-10-methylidenetricyclo[7.2.1.01,6]dodec-2-en-4-one
CID 12002654
(1S,5S,6R,7R,9S,10R)-5,9-dimethyl-5-prop-2-enyltetracyclo[7.2.1.17,10.01,6]tridec-2-en-4-one
CID 101449650

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1R,5S,6S,8S,9S)-9-hydroxy-5-methyl-12-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate?
The IUPAC name of methyl 3-[(1R,5S,6S,8S,9S)-9-hydroxy-5-methyl-12-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate (CID 163061515) is methyl 3-[(1R,5S,6S,8S,9S)-9-hydroxy-5-methyl-12-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate.
What is the SMILES notation for methyl 3-[(1R,5S,6S,8S,9S)-9-hydroxy-5-methyl-12-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate?
The canonical SMILES for methyl 3-[(1R,5S,6S,8S,9S)-9-hydroxy-5-methyl-12-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate is C=C1C[C@@]23C=CC(=O)[C@@](C)(CCC(=O)OC)[C@H]2C[C@@H]1[C@@H](O)C3.
What is the InChIKey of methyl 3-[(1R,5S,6S,8S,9S)-9-hydroxy-5-methyl-12-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate?
The InChIKey is YNZQBHPCQCEONI-LQZABQIISA-N. The full InChI is InChI=1S/C18H24O4/c1-11-9-18-7-4-15(20)17(2,6-5-16(21)22-3)14(18)8-12(11)13(19)10-18/h4,7,12-14,19H,1,5-6,8-10H2,2-3H3/t12-,13-,14+,17-,18+/m0/s1.
What are the key properties of methyl 3-[(1R,5S,6S,8S,9S)-9-hydroxy-5-methyl-12-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate?
methyl 3-[(1R,5S,6S,8S,9S)-9-hydroxy-5-methyl-12-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate has a molecular weight of 304.39 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1R,5S,6S,8S,9S)-9-hydroxy-5-methyl-12-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate is sourced from PubChem (CID 163061515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).