[(2S,5R,7R,8S,11S)-2,10-diformyl-11-hydroxy-6,6-dimethyl-8-tricyclo[5.3.1.01,5]undec-9-enyl] (Z)-2-methylbut-2-enoate

C20H26O5 — CID 100926857

IUPAC[(2S,5R,7R,8S,11S)-2,10-diformyl-11-hydroxy-6,6-dimethyl-8-tricyclo[5.3.1.01,5]undec-9-enyl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@H]1C=C(C=O)C23C(C=O)CC[C@@H]2C(C)(C)[C@@H]1[C@@H]3O
InChIInChI=1S/C20H26O5/c1-5-11(2)18(24)25-14-8-13(10-22)20-12(9-21)6-7-15(20)19(3,4)16(14)17(20)23/h5,8-10,12,14-17,23H,6-7H2,1-4H3/b11-5-/t12?,14-,15+,16-,17-,20?/m0/s1
InChIKeyQJAPEUZKZMNVIB-MXMFQZCGSA-N
MW346.42 g/mol
LogP2.23
Rot. Bonds4

About [(2S,5R,7R,8S,11S)-2,10-diformyl-11-hydroxy-6,6-dimethyl-8-tricyclo[5.3.1.01,5]undec-9-enyl] (Z)-2-methylbut-2-enoate

[(2S,5R,7R,8S,11S)-2,10-diformyl-11-hydroxy-6,6-dimethyl-8-tricyclo[5.3.1.01,5]undec-9-enyl] (Z)-2-methylbut-2-enoate (PubChem CID 100926857) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is [(2S,5R,7R,8S,11S)-2,10-diformyl-11-hydroxy-6,6-dimethyl-8-tricyclo[5.3.1.01,5]undec-9-enyl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(2S,5R,7R,8S,11S)-2,10-diformyl-11-hydroxy-6,6-dimethyl-8-tricyclo[5.3.1.01,5]undec-9-enyl] (Z)-2-methylbut-2-enoate
PubChem CID100926857
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name[(2S,5R,7R,8S,11S)-2,10-diformyl-11-hydroxy-6,6-dimethyl-8-tricyclo[5.3.1.01,5]undec-9-enyl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@H]1C=C(C=O)C23C(C=O)CC[C@@H]2C(C)(C)[C@@H]1[C@@H]3O
InChIInChI=1S/C20H26O5/c1-5-11(2)18(24)25-14-8-13(10-22)20-12(9-21)6-7-15(20)19(3,4)16(14)17(20)23/h5,8-10,12,14-17,23H,6-7H2,1-4H3/b11-5-/t12?,14-,15+,16-,17-,20?/m0/s1
InChIKeyQJAPEUZKZMNVIB-MXMFQZCGSA-N
XLogP2.23
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2S,5R,7R,8S,11S)-2,10-diformyl-11-hydroxy-6,6-dimethyl-8-tricyclo[5.3.1.01,5]undec-9-enyl] (Z)-2-methylbut-2-enoate with MolForge

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Related Compounds

[(3R,5R,8E,10R,11S,12R)-3,8,12-trimethyl-12-[(Z)-2-methylbut-2-enoyl]oxy-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-en-10-yl] (Z)-2-methylbut-2-enoate
CID 10388873
[(1R,5S,6R,7R)-10-formyl-6-methyl-2-oxo-6-tricyclo[5.3.1.01,5]undec-9-enyl]methyl (E)-2-methylbut-2-enoate
CID 162968789
[(1S,3S,5R,8E,10R,11S)-3,8-dimethyl-12-methylidene-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-en-10-yl] (Z)-2-methylbut-2-enoate
CID 162997824
[(1S,3S,5R,8Z,10R,11S)-3,8-dimethyl-12-methylidene-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-en-10-yl] (E)-2-methylbut-2-enoate
CID 163193333
cyclopentyl (Z)-2-methylbut-2-enoate
CID 70402433
[(2R,3S,4S,5S)-3-hydroxy-2,6,6,9-tetramethyl-5-[(Z)-2-methylbut-2-enoyl]oxy-11-oxo-4-tricyclo[5.4.0.02,8]undec-9-enyl] (Z)-2-methylbut-2-enoate
CID 101006267
(5-hydroxy-6,6,9a-trimethyl-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e][2]benzofuran-7-yl) 2-methylbut-2-enoate
CID 156602849
[(4Z)-3-hydroxy-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodec-4-en-6-yl] (E)-2-methylbut-2-enoate
CID 101288321
[(1R,2R,3S,4S,5S,7S,8R)-5-hydroxy-2,6,6,9-tetramethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-11-oxo-4-tricyclo[5.4.0.02,8]undec-9-enyl] (Z)-2-methylbut-2-enoate
CID 163052132
[(1R,2E,4S,6E,10S)-3,7,11,11-tetramethyl-4-bicyclo[8.1.0]undeca-2,6-dienyl] (E)-2-methylbut-2-enoate
CID 162999924
(1R,2R,7S)-6,6,8-trimethyltricyclo[5.3.1.01,5]undec-8-ene-2-carbaldehyde
CID 91747904
[(3aS,4S,5R,6S,6aR,9S,9aS,9bS)-6-formyl-4,9-dihydroxy-9-methyl-3-methylidene-2-oxo-4,5,6,6a,7,8,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-5-yl] (Z)-2-methylbut-2-enoate
CID 100984364

Frequently Asked Questions

What is the IUPAC name of [(2S,5R,7R,8S,11S)-2,10-diformyl-11-hydroxy-6,6-dimethyl-8-tricyclo[5.3.1.01,5]undec-9-enyl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(2S,5R,7R,8S,11S)-2,10-diformyl-11-hydroxy-6,6-dimethyl-8-tricyclo[5.3.1.01,5]undec-9-enyl] (Z)-2-methylbut-2-enoate (CID 100926857) is [(2S,5R,7R,8S,11S)-2,10-diformyl-11-hydroxy-6,6-dimethyl-8-tricyclo[5.3.1.01,5]undec-9-enyl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(2S,5R,7R,8S,11S)-2,10-diformyl-11-hydroxy-6,6-dimethyl-8-tricyclo[5.3.1.01,5]undec-9-enyl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(2S,5R,7R,8S,11S)-2,10-diformyl-11-hydroxy-6,6-dimethyl-8-tricyclo[5.3.1.01,5]undec-9-enyl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@H]1C=C(C=O)C23C(C=O)CC[C@@H]2C(C)(C)[C@@H]1[C@@H]3O.
What is the InChIKey of [(2S,5R,7R,8S,11S)-2,10-diformyl-11-hydroxy-6,6-dimethyl-8-tricyclo[5.3.1.01,5]undec-9-enyl] (Z)-2-methylbut-2-enoate?
The InChIKey is QJAPEUZKZMNVIB-MXMFQZCGSA-N. The full InChI is InChI=1S/C20H26O5/c1-5-11(2)18(24)25-14-8-13(10-22)20-12(9-21)6-7-15(20)19(3,4)16(14)17(20)23/h5,8-10,12,14-17,23H,6-7H2,1-4H3/b11-5-/t12?,14-,15+,16-,17-,20?/m0/s1.
What are the key properties of [(2S,5R,7R,8S,11S)-2,10-diformyl-11-hydroxy-6,6-dimethyl-8-tricyclo[5.3.1.01,5]undec-9-enyl] (Z)-2-methylbut-2-enoate?
[(2S,5R,7R,8S,11S)-2,10-diformyl-11-hydroxy-6,6-dimethyl-8-tricyclo[5.3.1.01,5]undec-9-enyl] (Z)-2-methylbut-2-enoate has a molecular weight of 346.42 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R,7R,8S,11S)-2,10-diformyl-11-hydroxy-6,6-dimethyl-8-tricyclo[5.3.1.01,5]undec-9-enyl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 100926857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).