[(1R,2R,3S,4S,5S,7S,8S,9S)-5-hydroxy-2,6,6,9-tetramethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] (E)-2-methylbut-2-enoate

C25H36O6 — CID 163057618

IUPAC[(1R,2R,3S,4S,5S,7S,8S,9S)-5-hydroxy-2,6,6,9-tetramethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] (E)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1[C@@H](OC(=O)/C(C)=C/C)[C@@H](O)C(C)(C)[C@H]2[C@@H]3[C@@H](C)CC(=O)[C@H]2[C@@]31C
InChIInChI=1S/C25H36O6/c1-9-12(3)22(28)30-19-20(27)24(6,7)18-16-14(5)11-15(26)17(18)25(16,8)21(19)31-23(29)13(4)10-2/h9-10,14,16-21,27H,11H2,1-8H3/b12-9+,13-10-/t14-,16-,17+,18-,19-,20+,21+,25+/m0/s1
InChIKeyNSNFAJGODRMRTH-NEKOISLOSA-N
MW432.56 g/mol
LogP3.62
Rot. Bonds4

About [(1R,2R,3S,4S,5S,7S,8S,9S)-5-hydroxy-2,6,6,9-tetramethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] (E)-2-methylbut-2-enoate

[(1R,2R,3S,4S,5S,7S,8S,9S)-5-hydroxy-2,6,6,9-tetramethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] (E)-2-methylbut-2-enoate (PubChem CID 163057618) has the molecular formula C25H36O6 and a molecular weight of 432.56 g/mol. Its IUPAC name is [(1R,2R,3S,4S,5S,7S,8S,9S)-5-hydroxy-2,6,6,9-tetramethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,2R,3S,4S,5S,7S,8S,9S)-5-hydroxy-2,6,6,9-tetramethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] (E)-2-methylbut-2-enoate
PubChem CID163057618
Molecular FormulaC25H36O6
Molecular Weight432.56 g/mol
Exact Mass432.25
IUPAC Name[(1R,2R,3S,4S,5S,7S,8S,9S)-5-hydroxy-2,6,6,9-tetramethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] (E)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1[C@@H](OC(=O)/C(C)=C/C)[C@@H](O)C(C)(C)[C@H]2[C@@H]3[C@@H](C)CC(=O)[C@H]2[C@@]31C
InChIInChI=1S/C25H36O6/c1-9-12(3)22(28)30-19-20(27)24(6,7)18-16-14(5)11-15(26)17(18)25(16,8)21(19)31-23(29)13(4)10-2/h9-10,14,16-21,27H,11H2,1-8H3/b12-9+,13-10-/t14-,16-,17+,18-,19-,20+,21+,25+/m0/s1
InChIKeyNSNFAJGODRMRTH-NEKOISLOSA-N
XLogP3.62
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,2R,3S,4S,5S,7S,8S,9S)-5-hydroxy-2,6,6,9-tetramethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] (E)-2-methylbut-2-enoate with MolForge

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Related Compounds

[2,6,6,9-tetramethyl-3,5-bis(2-methylbut-2-enoyloxy)-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] 2-methylbut-2-enoate
CID 162873279
[(1R,2S,4S,5R,6S,7R,8S,9R)-5-hydroxy-3,3,7,9-tetramethyl-6-[(Z)-2-methylbut-2-enoyl]oxy-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] (Z)-2-methylbut-2-enoate
CID 163026177
[(2R,3S,4S,5S,9R)-3-hydroxy-2,6,6,9-tetramethyl-5-[(Z)-2-methylbut-2-enoyl]oxy-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] 2-methylbutanoate
CID 101006268
[(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
[3,7,9-trimethyl-4,6-bis(2-methylbut-2-enoyloxy)-11-oxo-3-tricyclo[5.4.0.02,8]undecanyl]methyl 2-methylbut-2-enoate
CID 163073455
[(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
[(1R,2R,3S,4R,5S,7S,8R)-5-hydroxy-2,6,6,9-tetramethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-11-oxo-3-tricyclo[5.4.0.02,8]undec-9-enyl] (2R)-2-methylbutanoate
CID 162932825
[(1R,2R,3S,4R,5S,7S,8S,9R)-3,5-diacetyloxy-10,10-dideuterio-2,6,6,9-tetramethyl-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] acetate
CID 10938127
[(1R,2R,3S,4S,5S,7S,8R)-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] (2S)-2-methylbutanoate
CID 102465396
[(4S,5R,6S,7R,8R)-5-hydroxy-3,3,7,9-tetramethyl-6-[(Z)-2-methylbut-2-enoyl]oxy-11-oxo-4-tricyclo[5.4.0.02,8]undec-9-enyl] (Z)-2-methylbut-2-enoate
CID 10717522
(9-hydroxy-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl) 2-methylbut-2-enoate
CID 85224353
[(3aS,5R,5aS,6S,8aS,9S,9aS)-6-hydroxy-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-9-yl] (Z)-2-methylbut-2-enoate
CID 163019058

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4S,5S,7S,8S,9S)-5-hydroxy-2,6,6,9-tetramethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(1R,2R,3S,4S,5S,7S,8S,9S)-5-hydroxy-2,6,6,9-tetramethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] (E)-2-methylbut-2-enoate (CID 163057618) is [(1R,2R,3S,4S,5S,7S,8S,9S)-5-hydroxy-2,6,6,9-tetramethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(1R,2R,3S,4S,5S,7S,8S,9S)-5-hydroxy-2,6,6,9-tetramethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(1R,2R,3S,4S,5S,7S,8S,9S)-5-hydroxy-2,6,6,9-tetramethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] (E)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@@H]1[C@@H](OC(=O)/C(C)=C/C)[C@@H](O)C(C)(C)[C@H]2[C@@H]3[C@@H](C)CC(=O)[C@H]2[C@@]31C.
What is the InChIKey of [(1R,2R,3S,4S,5S,7S,8S,9S)-5-hydroxy-2,6,6,9-tetramethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] (E)-2-methylbut-2-enoate?
The InChIKey is NSNFAJGODRMRTH-NEKOISLOSA-N. The full InChI is InChI=1S/C25H36O6/c1-9-12(3)22(28)30-19-20(27)24(6,7)18-16-14(5)11-15(26)17(18)25(16,8)21(19)31-23(29)13(4)10-2/h9-10,14,16-21,27H,11H2,1-8H3/b12-9+,13-10-/t14-,16-,17+,18-,19-,20+,21+,25+/m0/s1.
What are the key properties of [(1R,2R,3S,4S,5S,7S,8S,9S)-5-hydroxy-2,6,6,9-tetramethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] (E)-2-methylbut-2-enoate?
[(1R,2R,3S,4S,5S,7S,8S,9S)-5-hydroxy-2,6,6,9-tetramethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] (E)-2-methylbut-2-enoate has a molecular weight of 432.56 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4S,5S,7S,8S,9S)-5-hydroxy-2,6,6,9-tetramethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 163057618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).