methyl (1R,2S,6R,7R,9S)-7-[(2S)-2-hydroxy-2-methylbut-3-enoyl]oxy-9-methyl-5-methylidene-4-oxo-3,14-dioxatricyclo[7.4.1.02,6]tetradec-12-ene-13-carboxylate

C21H26O8 — CID 163044060

IUPACmethyl (1R,2S,6R,7R,9S)-7-[(2S)-2-hydroxy-2-methylbut-3-enoyl]oxy-9-methyl-5-methylidene-4-oxo-3,14-dioxatricyclo[7.4.1.02,6]tetradec-12-ene-13-carboxylate
SMILESC=C[C@](C)(O)C(=O)O[C@@H]1C[C@]2(C)CCC=C(C(=O)OC)[C@@H](O2)[C@H]2OC(=O)C(=C)[C@@H]21
InChIInChI=1S/C21H26O8/c1-6-21(4,25)19(24)27-13-10-20(3)9-7-8-12(18(23)26-5)15(29-20)16-14(13)11(2)17(22)28-16/h6,8,13-16,25H,1-2,7,9-10H2,3-5H3/t13-,14-,15-,16+,20+,21+/m1/s1
InChIKeyMIZWRTJIIRMVJE-CGZTVDABSA-N
MW406.43 g/mol
LogP1.37
Rot. Bonds4

About methyl (1R,2S,6R,7R,9S)-7-[(2S)-2-hydroxy-2-methylbut-3-enoyl]oxy-9-methyl-5-methylidene-4-oxo-3,14-dioxatricyclo[7.4.1.02,6]tetradec-12-ene-13-carboxylate

methyl (1R,2S,6R,7R,9S)-7-[(2S)-2-hydroxy-2-methylbut-3-enoyl]oxy-9-methyl-5-methylidene-4-oxo-3,14-dioxatricyclo[7.4.1.02,6]tetradec-12-ene-13-carboxylate (PubChem CID 163044060) has the molecular formula C21H26O8 and a molecular weight of 406.43 g/mol. Its IUPAC name is methyl (1R,2S,6R,7R,9S)-7-[(2S)-2-hydroxy-2-methylbut-3-enoyl]oxy-9-methyl-5-methylidene-4-oxo-3,14-dioxatricyclo[7.4.1.02,6]tetradec-12-ene-13-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,6R,7R,9S)-7-[(2S)-2-hydroxy-2-methylbut-3-enoyl]oxy-9-methyl-5-methylidene-4-oxo-3,14-dioxatricyclo[7.4.1.02,6]tetradec-12-ene-13-carboxylate
PubChem CID163044060
Molecular FormulaC21H26O8
Molecular Weight406.43 g/mol
Exact Mass406.16
IUPAC Namemethyl (1R,2S,6R,7R,9S)-7-[(2S)-2-hydroxy-2-methylbut-3-enoyl]oxy-9-methyl-5-methylidene-4-oxo-3,14-dioxatricyclo[7.4.1.02,6]tetradec-12-ene-13-carboxylate
SMILESC=C[C@](C)(O)C(=O)O[C@@H]1C[C@]2(C)CCC=C(C(=O)OC)[C@@H](O2)[C@H]2OC(=O)C(=C)[C@@H]21
InChIInChI=1S/C21H26O8/c1-6-21(4,25)19(24)27-13-10-20(3)9-7-8-12(18(23)26-5)15(29-20)16-14(13)11(2)17(22)28-16/h6,8,13-16,25H,1-2,7,9-10H2,3-5H3/t13-,14-,15-,16+,20+,21+/m1/s1
InChIKeyMIZWRTJIIRMVJE-CGZTVDABSA-N
XLogP1.37
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (1R,2S,6R,7R,9S)-7-[(2S)-2-hydroxy-2-methylbut-3-enoyl]oxy-9-methyl-5-methylidene-4-oxo-3,14-dioxatricyclo[7.4.1.02,6]tetradec-12-ene-13-carboxylate with MolForge

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Related Compounds

methyl (1S,2S,4R,7E,9S,10S,11R)-9-acetyloxy-10-[(2R,3R)-3-chloro-2-hydroxy-2-methylbutanoyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate
CID 125115536
methyl (1S,2R,4R,7E,9S,10R,11R)-9-acetyloxy-10-[(2S,3S)-3-chloro-2-hydroxy-2-methylbutanoyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate
CID 51693124
methyl (1S,2S,4R,7E,9R,10S,11R)-9-acetyloxy-4-methyl-10-[(E)-2-methylbut-2-enoyl]oxy-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate
CID 162931376
methyl (1S,2S,4R,7E,9S,10S,11R)-9-acetyloxy-10-[(2S,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate
CID 95400936
methyl (1S,2S,4R,7E,9S,10S,11R)-10-acetyloxy-9-[(2R,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate
CID 162980497
[(4R,7E)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] acetate
CID 154790210
[(1S,4R,7E,11E,14S,15R)-4,8,12-trimethyl-16-methylidene-17-oxo-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-14-yl] acetate
CID 23424637
[(1R,2R,4S,7E,10S,11R)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate
CID 163074241
methyl 5-(2,3-dimethyloxirane-2-carbonyl)oxy-11-hydroxy-3,10-dimethylidene-4-(2-methylpropanoyloxy)-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carboxylate
CID 163004815
methyl 10-acetyloxy-9-[2-hydroxy-2-methyl-3-[10-methyl-4-(2-methylbut-2-enoyloxy)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carbonyl]oxybutanoyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate
CID 162813220
[(1S,2S,4R,6S,7R,9R,11S,12R)-6-hydroxy-4,9-dimethyl-13-methylidene-14-oxo-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-11-yl] (Z)-2-methylbut-2-enoate
CID 163081756
methyl 11-hydroperoxy-5-hydroxy-4-(2-methylbut-2-enoyloxy)-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carboxylate
CID 163036733

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,6R,7R,9S)-7-[(2S)-2-hydroxy-2-methylbut-3-enoyl]oxy-9-methyl-5-methylidene-4-oxo-3,14-dioxatricyclo[7.4.1.02,6]tetradec-12-ene-13-carboxylate?
The IUPAC name of methyl (1R,2S,6R,7R,9S)-7-[(2S)-2-hydroxy-2-methylbut-3-enoyl]oxy-9-methyl-5-methylidene-4-oxo-3,14-dioxatricyclo[7.4.1.02,6]tetradec-12-ene-13-carboxylate (CID 163044060) is methyl (1R,2S,6R,7R,9S)-7-[(2S)-2-hydroxy-2-methylbut-3-enoyl]oxy-9-methyl-5-methylidene-4-oxo-3,14-dioxatricyclo[7.4.1.02,6]tetradec-12-ene-13-carboxylate.
What is the SMILES notation for methyl (1R,2S,6R,7R,9S)-7-[(2S)-2-hydroxy-2-methylbut-3-enoyl]oxy-9-methyl-5-methylidene-4-oxo-3,14-dioxatricyclo[7.4.1.02,6]tetradec-12-ene-13-carboxylate?
The canonical SMILES for methyl (1R,2S,6R,7R,9S)-7-[(2S)-2-hydroxy-2-methylbut-3-enoyl]oxy-9-methyl-5-methylidene-4-oxo-3,14-dioxatricyclo[7.4.1.02,6]tetradec-12-ene-13-carboxylate is C=C[C@](C)(O)C(=O)O[C@@H]1C[C@]2(C)CCC=C(C(=O)OC)[C@@H](O2)[C@H]2OC(=O)C(=C)[C@@H]21.
What is the InChIKey of methyl (1R,2S,6R,7R,9S)-7-[(2S)-2-hydroxy-2-methylbut-3-enoyl]oxy-9-methyl-5-methylidene-4-oxo-3,14-dioxatricyclo[7.4.1.02,6]tetradec-12-ene-13-carboxylate?
The InChIKey is MIZWRTJIIRMVJE-CGZTVDABSA-N. The full InChI is InChI=1S/C21H26O8/c1-6-21(4,25)19(24)27-13-10-20(3)9-7-8-12(18(23)26-5)15(29-20)16-14(13)11(2)17(22)28-16/h6,8,13-16,25H,1-2,7,9-10H2,3-5H3/t13-,14-,15-,16+,20+,21+/m1/s1.
What are the key properties of methyl (1R,2S,6R,7R,9S)-7-[(2S)-2-hydroxy-2-methylbut-3-enoyl]oxy-9-methyl-5-methylidene-4-oxo-3,14-dioxatricyclo[7.4.1.02,6]tetradec-12-ene-13-carboxylate?
methyl (1R,2S,6R,7R,9S)-7-[(2S)-2-hydroxy-2-methylbut-3-enoyl]oxy-9-methyl-5-methylidene-4-oxo-3,14-dioxatricyclo[7.4.1.02,6]tetradec-12-ene-13-carboxylate has a molecular weight of 406.43 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,6R,7R,9S)-7-[(2S)-2-hydroxy-2-methylbut-3-enoyl]oxy-9-methyl-5-methylidene-4-oxo-3,14-dioxatricyclo[7.4.1.02,6]tetradec-12-ene-13-carboxylate is sourced from PubChem (CID 163044060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).