[(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

C22H32O5 — CID 162948748

IUPAC[(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
SMILESCC(=O)O[C@@H]1C[C@@H](C)[C@@H]2C[C@@H]2C2=C([C@@H]1[C@@H](C)CCC=C(C)C)[C@@H](O)OC2=O
InChIInChI=1S/C22H32O5/c1-11(2)7-6-8-12(3)18-17(26-14(5)23)9-13(4)15-10-16(15)19-20(18)22(25)27-21(19)24/h7,12-13,15-18,22,25H,6,8-10H2,1-5H3/t12-,13+,15-,16-,17+,18+,22-/m0/s1
InChIKeyIPQPHUOSIKKFLW-XPJITUSSSA-N
MW376.49 g/mol
LogP3.76
Rot. Bonds5

About [(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

[(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 (PubChem CID 162948748) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162948748
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name[(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
SMILESCC(=O)O[C@@H]1C[C@@H](C)[C@@H]2C[C@@H]2C2=C([C@@H]1[C@@H](C)CCC=C(C)C)[C@@H](O)OC2=O
InChIInChI=1S/C22H32O5/c1-11(2)7-6-8-12(3)18-17(26-14(5)23)9-13(4)15-10-16(15)19-20(18)22(25)27-21(19)24/h7,12-13,15-18,22,25H,6,8-10H2,1-5H3/t12-,13+,15-,16-,17+,18+,22-/m0/s1
InChIKeyIPQPHUOSIKKFLW-XPJITUSSSA-N
XLogP3.76
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

(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,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
(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
(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
[(6E,9R,10S,10aS)-7-methyl-10-(6-methylhept-5-en-2-yl)-3-oxo-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-9-yl] acetate
CID 163013310
[(5S,6S,8S)-6-acetyloxy-4-hydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl acetate
CID 23642600
[(1R)-3-methylcyclohex-2-en-1-yl] (3R)-3,7-dimethyloct-6-enoate
CID 10849244
[(1S,5S,6S,10R)-7-formyl-5-[(2R)-6-methylhept-5-en-2-yl]-2-methylidene-10-bicyclo[4.3.1]dec-7-enyl] acetate
CID 163056766
[(1R,4S,6R,10R)-7-formyl-4-[(2R)-6-methylhept-5-en-2-yl]-2-methylidene-10-bicyclo[4.3.1]dec-7-enyl] acetate
CID 162973994
[(3R,4S,5R,6S)-4,5-dihydroxy-6-[[(5R,8S)-1-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]oxan-3-yl] acetate
CID 163018397

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@@H]1C[C@@H](C)[C@@H]2C[C@@H]2C2=C([C@@H]1[C@@H](C)CCC=C(C)C)[C@@H](O)OC2=O.
What is the InChIKey of [(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?
The InChIKey is IPQPHUOSIKKFLW-XPJITUSSSA-N. The full InChI is InChI=1S/C22H32O5/c1-11(2)7-6-8-12(3)18-17(26-14(5)23)9-13(4)15-10-16(15)19-20(18)22(25)27-21(19)24/h7,12-13,15-18,22,25H,6,8-10H2,1-5H3/t12-,13+,15-,16-,17+,18+,22-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 376.49 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162948748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).