[(2S,3S,6S)-2-(acetyloxymethyl)-2,6-dimethyl-6-[(1R,3R,6R)-6-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]oxan-3-yl] 2-methylbut-2-enoate

C22H32O7 — CID 162950630

IUPAC[(2S,3S,6S)-2-(acetyloxymethyl)-2,6-dimethyl-6-[(1R,3R,6R)-6-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]oxan-3-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)O[C@H]1CC[C@@](C)([C@H]2CC[C@@]3(C)O[C@H]3C2=O)O[C@@]1(C)COC(C)=O
InChIInChI=1S/C22H32O7/c1-7-13(2)19(25)27-16-9-11-20(4,29-22(16,6)12-26-14(3)23)15-8-10-21(5)18(28-21)17(15)24/h7,15-16,18H,8-12H2,1-6H3/t15-,16-,18-,20-,21+,22-/m0/s1
InChIKeyYNWMJCUBUPIGGR-QDYRLFESSA-N
MW408.49 g/mol
LogP2.89
Rot. Bonds5

About [(2S,3S,6S)-2-(acetyloxymethyl)-2,6-dimethyl-6-[(1R,3R,6R)-6-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]oxan-3-yl] 2-methylbut-2-enoate

[(2S,3S,6S)-2-(acetyloxymethyl)-2,6-dimethyl-6-[(1R,3R,6R)-6-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]oxan-3-yl] 2-methylbut-2-enoate (PubChem CID 162950630) has the molecular formula C22H32O7 and a molecular weight of 408.49 g/mol. Its IUPAC name is [(2S,3S,6S)-2-(acetyloxymethyl)-2,6-dimethyl-6-[(1R,3R,6R)-6-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]oxan-3-yl] 2-methylbut-2-enoate.

Molecular Properties

Compound Name[(2S,3S,6S)-2-(acetyloxymethyl)-2,6-dimethyl-6-[(1R,3R,6R)-6-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]oxan-3-yl] 2-methylbut-2-enoate
PubChem CID162950630
Molecular FormulaC22H32O7
Molecular Weight408.49 g/mol
Exact Mass408.21
IUPAC Name[(2S,3S,6S)-2-(acetyloxymethyl)-2,6-dimethyl-6-[(1R,3R,6R)-6-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]oxan-3-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)O[C@H]1CC[C@@](C)([C@H]2CC[C@@]3(C)O[C@H]3C2=O)O[C@@]1(C)COC(C)=O
InChIInChI=1S/C22H32O7/c1-7-13(2)19(25)27-16-9-11-20(4,29-22(16,6)12-26-14(3)23)15-8-10-21(5)18(28-21)17(15)24/h7,15-16,18H,8-12H2,1-6H3/t15-,16-,18-,20-,21+,22-/m0/s1
InChIKeyYNWMJCUBUPIGGR-QDYRLFESSA-N
XLogP2.89
TPSA91.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S,3S,6S)-2-(acetyloxymethyl)-2,6-dimethyl-6-[(1R,3R,6R)-6-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]oxan-3-yl] 2-methylbut-2-enoate with MolForge

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Related Compounds

[(2R,3S)-2-(acetyloxymethyl)-2,6,6-trimethyloxan-3-yl] benzoate
CID 23244395
(1S,3R,6S)-6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
CID 130765296
(1-hydroxy-1,3',3',4a-tetramethyl-6-oxospiro[2,3,4,5,8,8a-hexahydronaphthalene-7,2'-oxirane]-2-yl) 2-methylbut-2-enoate
CID 162955721
[(1R,4R,6S,9R,10R,11R)-9-(2-hydroxypropan-2-yl)-1-methyl-10-[(Z)-2-methylbut-2-enoyl]oxy-5,12-dioxatricyclo[9.1.0.04,6]dodecan-6-yl]methyl (Z)-2-methylbut-2-enoate
CID 162905516
[(1S,4S,5R,6R,9S,10R,11R,12R,14R)-7,11-bis(acetyloxymethyl)-4,5-dihydroxy-3,11,14-trimethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (Z)-2-methylbut-2-enoate
CID 46853933
[6-(acetyloxymethyl)-10-hydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-methylbut-2-enoate
CID 162895470
[(2R,5S)-5-(acetyloxymethyl)-2,5-dimethyloxolan-2-yl]methyl acetate
CID 10490483
[(1S,2R,6S,9R)-12-acetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
CID 102075765
[(2aR,5aS,6R,7S,9aS)-9-acetyloxy-2a-(acetyloxymethyl)-6-[2-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-6,7-dimethyl-1,3,4,5,5a,7,8,9-octahydronaphtho[4,4a-b]oxet-5-yl] (E)-2-methylbut-2-enoate
CID 101427645
[(1S,2R,6S,7R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl acetate
CID 101261193
[(1S,2S,4aR,8aR)-1-acetyloxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate
CID 162876299
[(1R,2E,4R,11S,12S)-1-acetyloxy-7-(acetyloxymethyl)-2,11-dimethyl-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,7-dien-12-yl] (E)-2-methylbut-2-enoate
CID 163045998

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,6S)-2-(acetyloxymethyl)-2,6-dimethyl-6-[(1R,3R,6R)-6-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]oxan-3-yl] 2-methylbut-2-enoate?
The IUPAC name of [(2S,3S,6S)-2-(acetyloxymethyl)-2,6-dimethyl-6-[(1R,3R,6R)-6-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]oxan-3-yl] 2-methylbut-2-enoate (CID 162950630) is [(2S,3S,6S)-2-(acetyloxymethyl)-2,6-dimethyl-6-[(1R,3R,6R)-6-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]oxan-3-yl] 2-methylbut-2-enoate.
What is the SMILES notation for [(2S,3S,6S)-2-(acetyloxymethyl)-2,6-dimethyl-6-[(1R,3R,6R)-6-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]oxan-3-yl] 2-methylbut-2-enoate?
The canonical SMILES for [(2S,3S,6S)-2-(acetyloxymethyl)-2,6-dimethyl-6-[(1R,3R,6R)-6-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]oxan-3-yl] 2-methylbut-2-enoate is CC=C(C)C(=O)O[C@H]1CC[C@@](C)([C@H]2CC[C@@]3(C)O[C@H]3C2=O)O[C@@]1(C)COC(C)=O.
What is the InChIKey of [(2S,3S,6S)-2-(acetyloxymethyl)-2,6-dimethyl-6-[(1R,3R,6R)-6-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]oxan-3-yl] 2-methylbut-2-enoate?
The InChIKey is YNWMJCUBUPIGGR-QDYRLFESSA-N. The full InChI is InChI=1S/C22H32O7/c1-7-13(2)19(25)27-16-9-11-20(4,29-22(16,6)12-26-14(3)23)15-8-10-21(5)18(28-21)17(15)24/h7,15-16,18H,8-12H2,1-6H3/t15-,16-,18-,20-,21+,22-/m0/s1.
What are the key properties of [(2S,3S,6S)-2-(acetyloxymethyl)-2,6-dimethyl-6-[(1R,3R,6R)-6-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]oxan-3-yl] 2-methylbut-2-enoate?
[(2S,3S,6S)-2-(acetyloxymethyl)-2,6-dimethyl-6-[(1R,3R,6R)-6-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]oxan-3-yl] 2-methylbut-2-enoate has a molecular weight of 408.49 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,6S)-2-(acetyloxymethyl)-2,6-dimethyl-6-[(1R,3R,6R)-6-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]oxan-3-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 162950630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).