(2R,4R,5S,7S,8R,10S)-7,10-dihydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-12-one

C20H30O4 — CID 162903549

IUPAC(2R,4R,5S,7S,8R,10S)-7,10-dihydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-12-one
SMILESCC(C)=CCC[C@H](C)[C@@H]1C2=C(C(=O)O[C@@H]2O)[C@@H]2C[C@@H]2[C@@H](C)C[C@@H]1O
InChIInChI=1S/C20H30O4/c1-10(2)6-5-7-11(3)16-15(21)8-12(4)13-9-14(13)17-18(16)20(23)24-19(17)22/h6,11-16,20-21,23H,5,7-9H2,1-4H3/t11-,12-,13+,14+,15-,16-,20-/m0/s1
InChIKeyMEWJIELOGQNETM-BBYBEKIYSA-N
MW334.46 g/mol
LogP3.19
Rot. Bonds4

About (2R,4R,5S,7S,8R,10S)-7,10-dihydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-12-one

(2R,4R,5S,7S,8R,10S)-7,10-dihydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-12-one (PubChem CID 162903549) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (2R,4R,5S,7S,8R,10S)-7,10-dihydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-12-one.

Molecular Properties

Compound Name(2R,4R,5S,7S,8R,10S)-7,10-dihydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-12-one
PubChem CID162903549
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(2R,4R,5S,7S,8R,10S)-7,10-dihydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-12-one
SMILESCC(C)=CCC[C@H](C)[C@@H]1C2=C(C(=O)O[C@@H]2O)[C@@H]2C[C@@H]2[C@@H](C)C[C@@H]1O
InChIInChI=1S/C20H30O4/c1-10(2)6-5-7-11(3)16-15(21)8-12(4)13-9-14(13)17-18(16)20(23)24-19(17)22/h6,11-16,20-21,23H,5,7-9H2,1-4H3/t11-,12-,13+,14+,15-,16-,20-/m0/s1
InChIKeyMEWJIELOGQNETM-BBYBEKIYSA-N
XLogP3.19
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,4R,5S,7S,8R,10S)-7,10-dihydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-12-one with MolForge

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Related Compounds

[(2S,4S,5R,7R,8S,10S)-10-hydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-12-oxo-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-7-yl] acetate
CID 162948748
(2S,4S,5R,7R,8S)-7-hydroxy-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-10-one
CID 163133483
7-hydroxy-5-methyl-8-(6-methylhept-5-en-2-yl)-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-10-one
CID 163133482
[(2S,4S,5R,7R,8S,10R,12S)-10,12-dihydroxy-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-7-yl] acetate
CID 162962289
[(2S,4R,5S,7R,8S)-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-12-oxo-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-7-yl] acetate
CID 162943642
(7S,8R,9R)-7-hydroxy-9-[(S)-hydroxy-[(2R,4R,5S,7S,8R,12S)-7-hydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-10-oxo-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-12-yl]methyl]-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]cyclonona-1,4-diene-1-carbaldehyde
CID 162962811
3-hydroxy-4-[(2S)-6-methylhept-5-en-2-yl]cyclohexan-1-one
CID 11075064
3-methyl-6-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-1,4-diene
CID 162883102
(1S,2S,5R)-5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]cyclohexan-1-ol
CID 57387115
4-hydroxy-2-methyl-5-(6-methylhept-5-en-2-yl)cyclohex-2-en-1-one
CID 155887258
(5R)-3,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-1,3a,4,5,6,7-hexahydroazulene
CID 162999007
2-hydroxy-3-(3-methylbut-2-enyl)-2,5-dihydropyran-6-one
CID 130127700

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5S,7S,8R,10S)-7,10-dihydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-12-one?
The IUPAC name of (2R,4R,5S,7S,8R,10S)-7,10-dihydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-12-one (CID 162903549) is (2R,4R,5S,7S,8R,10S)-7,10-dihydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-12-one.
What is the SMILES notation for (2R,4R,5S,7S,8R,10S)-7,10-dihydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-12-one?
The canonical SMILES for (2R,4R,5S,7S,8R,10S)-7,10-dihydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-12-one is CC(C)=CCC[C@H](C)[C@@H]1C2=C(C(=O)O[C@@H]2O)[C@@H]2C[C@@H]2[C@@H](C)C[C@@H]1O.
What is the InChIKey of (2R,4R,5S,7S,8R,10S)-7,10-dihydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-12-one?
The InChIKey is MEWJIELOGQNETM-BBYBEKIYSA-N. The full InChI is InChI=1S/C20H30O4/c1-10(2)6-5-7-11(3)16-15(21)8-12(4)13-9-14(13)17-18(16)20(23)24-19(17)22/h6,11-16,20-21,23H,5,7-9H2,1-4H3/t11-,12-,13+,14+,15-,16-,20-/m0/s1.
What are the key properties of (2R,4R,5S,7S,8R,10S)-7,10-dihydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-12-one?
(2R,4R,5S,7S,8R,10S)-7,10-dihydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-12-one has a molecular weight of 334.46 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5S,7S,8R,10S)-7,10-dihydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-12-one is sourced from PubChem (CID 162903549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).