[(2S,3S,4E,6R)-4-(2-methoxy-2-oxoethylidene)-2-methyl-6-(2-methylbutyl)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] propanoate

C23H36O6 — CID 59913304

IUPAC[(2S,3S,4E,6R)-4-(2-methoxy-2-oxoethylidene)-2-methyl-6-(2-methylbutyl)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] propanoate
SMILESCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@@H](CC(C)CC)O[C@@]1(C)C(C)(C)/C=C/C=O
InChIInChI=1S/C23H36O6/c1-8-16(3)13-18-14-17(15-20(26)27-7)21(28-19(25)9-2)23(6,29-18)22(4,5)11-10-12-24/h10-12,15-16,18,21H,8-9,13-14H2,1-7H3/b11-10+,17-15+/t16?,18-,21+,23-/m1/s1
InChIKeyCRLLEIDSPJMYIN-DLLHXJCCSA-N
MW408.54 g/mol
LogP4.17
Rot. Bonds9

About [(2S,3S,4E,6R)-4-(2-methoxy-2-oxoethylidene)-2-methyl-6-(2-methylbutyl)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] propanoate

[(2S,3S,4E,6R)-4-(2-methoxy-2-oxoethylidene)-2-methyl-6-(2-methylbutyl)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] propanoate (PubChem CID 59913304) has the molecular formula C23H36O6 and a molecular weight of 408.54 g/mol. Its IUPAC name is [(2S,3S,4E,6R)-4-(2-methoxy-2-oxoethylidene)-2-methyl-6-(2-methylbutyl)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] propanoate.

Molecular Properties

Compound Name[(2S,3S,4E,6R)-4-(2-methoxy-2-oxoethylidene)-2-methyl-6-(2-methylbutyl)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] propanoate
PubChem CID59913304
Molecular FormulaC23H36O6
Molecular Weight408.54 g/mol
Exact Mass408.25
IUPAC Name[(2S,3S,4E,6R)-4-(2-methoxy-2-oxoethylidene)-2-methyl-6-(2-methylbutyl)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] propanoate
SMILESCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@@H](CC(C)CC)O[C@@]1(C)C(C)(C)/C=C/C=O
InChIInChI=1S/C23H36O6/c1-8-16(3)13-18-14-17(15-20(26)27-7)21(28-19(25)9-2)23(6,29-18)22(4,5)11-10-12-24/h10-12,15-16,18,21H,8-9,13-14H2,1-7H3/b11-10+,17-15+/t16?,18-,21+,23-/m1/s1
InChIKeyCRLLEIDSPJMYIN-DLLHXJCCSA-N
XLogP4.17
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S,3S,4E,6R)-4-(2-methoxy-2-oxoethylidene)-2-methyl-6-(2-methylbutyl)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] propanoate with MolForge

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Related Compounds

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Anthoptilide E
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[(1S,7S,8Z,12S,13S,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] propanoate
CID 21592148
[(1S,7R,8Z,12S,13S,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] propanoate
CID 21592151
[(1R,7S,8Z,12S,13S,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] acetate
CID 90478221
[(1R,7S,8Z,11R,12R,13R,14S)-11,12-diacetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-14-yl] acetate
CID 101131121
(E,4R)-2-methyl-4-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enal
CID 101938880
[(1R,2S,4E,8S,9R,10R)-9-acetyloxy-1,5-dimethyl-8-propan-2-yl-11-oxabicyclo[8.1.0]undec-4-en-2-yl] (Z)-2-methylbut-2-enoate
CID 162911633
[(1R,2S,4E,8S,9R,10S)-9-acetyloxy-1,5-dimethyl-8-propan-2-yl-11-oxabicyclo[8.1.0]undec-4-en-2-yl] (Z)-2-methylbut-2-enoate
CID 162911634

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4E,6R)-4-(2-methoxy-2-oxoethylidene)-2-methyl-6-(2-methylbutyl)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] propanoate?
The IUPAC name of [(2S,3S,4E,6R)-4-(2-methoxy-2-oxoethylidene)-2-methyl-6-(2-methylbutyl)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] propanoate (CID 59913304) is [(2S,3S,4E,6R)-4-(2-methoxy-2-oxoethylidene)-2-methyl-6-(2-methylbutyl)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] propanoate.
What is the SMILES notation for [(2S,3S,4E,6R)-4-(2-methoxy-2-oxoethylidene)-2-methyl-6-(2-methylbutyl)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] propanoate?
The canonical SMILES for [(2S,3S,4E,6R)-4-(2-methoxy-2-oxoethylidene)-2-methyl-6-(2-methylbutyl)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] propanoate is CCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@@H](CC(C)CC)O[C@@]1(C)C(C)(C)/C=C/C=O.
What is the InChIKey of [(2S,3S,4E,6R)-4-(2-methoxy-2-oxoethylidene)-2-methyl-6-(2-methylbutyl)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] propanoate?
The InChIKey is CRLLEIDSPJMYIN-DLLHXJCCSA-N. The full InChI is InChI=1S/C23H36O6/c1-8-16(3)13-18-14-17(15-20(26)27-7)21(28-19(25)9-2)23(6,29-18)22(4,5)11-10-12-24/h10-12,15-16,18,21H,8-9,13-14H2,1-7H3/b11-10+,17-15+/t16?,18-,21+,23-/m1/s1.
What are the key properties of [(2S,3S,4E,6R)-4-(2-methoxy-2-oxoethylidene)-2-methyl-6-(2-methylbutyl)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] propanoate?
[(2S,3S,4E,6R)-4-(2-methoxy-2-oxoethylidene)-2-methyl-6-(2-methylbutyl)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] propanoate has a molecular weight of 408.54 g/mol, XLogP of 4.17, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4E,6R)-4-(2-methoxy-2-oxoethylidene)-2-methyl-6-(2-methylbutyl)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] propanoate is sourced from PubChem (CID 59913304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).