(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

C20H30O3 — CID 163133483

IUPAC(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
SMILESCC(C)=CCC[C@@H](C)[C@H]1C2=C(COC2=O)[C@H]2C[C@H]2[C@H](C)C[C@H]1O
InChIInChI=1S/C20H30O3/c1-11(2)6-5-7-12(3)18-17(21)8-13(4)14-9-15(14)16-10-23-20(22)19(16)18/h6,12-15,17-18,21H,5,7-10H2,1-4H3/t12-,13-,14+,15+,17-,18-/m1/s1
InChIKeyHANMZITYWMYYMS-NUELNUSPSA-N
MW318.46 g/mol
LogP3.88
Rot. Bonds4

About (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

(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 (PubChem CID 163133483) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163133483
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(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
SMILESCC(C)=CCC[C@@H](C)[C@H]1C2=C(COC2=O)[C@H]2C[C@H]2[C@H](C)C[C@H]1O
InChIInChI=1S/C20H30O3/c1-11(2)6-5-7-12(3)18-17(21)8-13(4)14-9-15(14)16-10-23-20(22)19(16)18/h6,12-15,17-18,21H,5,7-10H2,1-4H3/t12-,13-,14+,15+,17-,18-/m1/s1
InChIKeyHANMZITYWMYYMS-NUELNUSPSA-N
XLogP3.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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,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
(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
[(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
(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
[(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
3-hydroxy-4-[(2S)-6-methylhept-5-en-2-yl]cyclohexan-1-one
CID 11075064
(2S,4S,5R)-5-methyl-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-ene-7,12-dione
CID 10398064
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
1-methyl-3-(6-methylhept-5-en-2-yl)-2H-pyrrol-5-one
CID 10512531

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)=CCC[C@@H](C)[C@H]1C2=C(COC2=O)[C@H]2C[C@H]2[C@H](C)C[C@H]1O.
What is the InChIKey of (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?
The InChIKey is HANMZITYWMYYMS-NUELNUSPSA-N. The full InChI is InChI=1S/C20H30O3/c1-11(2)6-5-7-12(3)18-17(21)8-13(4)14-9-15(14)16-10-23-20(22)19(16)18/h6,12-15,17-18,21H,5,7-10H2,1-4H3/t12-,13-,14+,15+,17-,18-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 318.46 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163133483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).