methyl (1S,2R,4R,5R,7R,8E,10R,11S,12R)-10-acetyloxy-11-[(2S,3S)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-13-methylidene-14-oxo-3,6,15-trioxatetracyclo[10.3.0.02,4.05,7]pentadec-8-ene-9-carboxylate

C23H26O11 — CID 122178695

IUPACmethyl (1S,2R,4R,5R,7R,8E,10R,11S,12R)-10-acetyloxy-11-[(2S,3S)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-13-methylidene-14-oxo-3,6,15-trioxatetracyclo[10.3.0.02,4.05,7]pentadec-8-ene-9-carboxylate
SMILESC=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)[C@@]1(C)O[C@H]1C)[C@H](OC(C)=O)/C(C(=O)OC)=C\[C@H]1O[C@H]1[C@]1(C)O[C@H]21
InChIInChI=1S/C23H26O11/c1-8-13-15(32-21(27)22(4)9(2)33-22)14(29-10(3)24)11(20(26)28-6)7-12-17(30-12)23(5)18(34-23)16(13)31-19(8)25/h7,9,12-18H,1H2,2-6H3/b11-7+/t9-,12+,13+,14+,15-,16-,17+,18+,22-,23-/m0/s1
InChIKeyLWXYJECUUUSHEJ-DFTQVZJSSA-N
MW478.45 g/mol
LogP0.14
Rot. Bonds4

About methyl (1S,2R,4R,5R,7R,8E,10R,11S,12R)-10-acetyloxy-11-[(2S,3S)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-13-methylidene-14-oxo-3,6,15-trioxatetracyclo[10.3.0.02,4.05,7]pentadec-8-ene-9-carboxylate

methyl (1S,2R,4R,5R,7R,8E,10R,11S,12R)-10-acetyloxy-11-[(2S,3S)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-13-methylidene-14-oxo-3,6,15-trioxatetracyclo[10.3.0.02,4.05,7]pentadec-8-ene-9-carboxylate (PubChem CID 122178695) has the molecular formula C23H26O11 and a molecular weight of 478.45 g/mol. Its IUPAC name is methyl (1S,2R,4R,5R,7R,8E,10R,11S,12R)-10-acetyloxy-11-[(2S,3S)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-13-methylidene-14-oxo-3,6,15-trioxatetracyclo[10.3.0.02,4.05,7]pentadec-8-ene-9-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,4R,5R,7R,8E,10R,11S,12R)-10-acetyloxy-11-[(2S,3S)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-13-methylidene-14-oxo-3,6,15-trioxatetracyclo[10.3.0.02,4.05,7]pentadec-8-ene-9-carboxylate
PubChem CID122178695
Molecular FormulaC23H26O11
Molecular Weight478.45 g/mol
Exact Mass478.15
IUPAC Namemethyl (1S,2R,4R,5R,7R,8E,10R,11S,12R)-10-acetyloxy-11-[(2S,3S)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-13-methylidene-14-oxo-3,6,15-trioxatetracyclo[10.3.0.02,4.05,7]pentadec-8-ene-9-carboxylate
SMILESC=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)[C@@]1(C)O[C@H]1C)[C@H](OC(C)=O)/C(C(=O)OC)=C\[C@H]1O[C@H]1[C@]1(C)O[C@H]21
InChIInChI=1S/C23H26O11/c1-8-13-15(32-21(27)22(4)9(2)33-22)14(29-10(3)24)11(20(26)28-6)7-12-17(30-12)23(5)18(34-23)16(13)31-19(8)25/h7,9,12-18H,1H2,2-6H3/b11-7+/t9-,12+,13+,14+,15-,16-,17+,18+,22-,23-/m0/s1
InChIKeyLWXYJECUUUSHEJ-DFTQVZJSSA-N
XLogP0.14
TPSA142.79 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.45
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (1S,2R,4R,5R,7R,8E,10R,11S,12R)-10-acetyloxy-11-[(2S,3S)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-13-methylidene-14-oxo-3,6,15-trioxatetracyclo[10.3.0.02,4.05,7]pentadec-8-ene-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,4R,5R,7R,8E,10R,11S,12R)-10-acetyloxy-11-[(2S,3S)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-13-methylidene-14-oxo-3,6,15-trioxatetracyclo[10.3.0.02,4.05,7]pentadec-8-ene-9-carboxylate?
The IUPAC name of methyl (1S,2R,4R,5R,7R,8E,10R,11S,12R)-10-acetyloxy-11-[(2S,3S)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-13-methylidene-14-oxo-3,6,15-trioxatetracyclo[10.3.0.02,4.05,7]pentadec-8-ene-9-carboxylate (CID 122178695) is methyl (1S,2R,4R,5R,7R,8E,10R,11S,12R)-10-acetyloxy-11-[(2S,3S)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-13-methylidene-14-oxo-3,6,15-trioxatetracyclo[10.3.0.02,4.05,7]pentadec-8-ene-9-carboxylate.
What is the SMILES notation for methyl (1S,2R,4R,5R,7R,8E,10R,11S,12R)-10-acetyloxy-11-[(2S,3S)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-13-methylidene-14-oxo-3,6,15-trioxatetracyclo[10.3.0.02,4.05,7]pentadec-8-ene-9-carboxylate?
The canonical SMILES for methyl (1S,2R,4R,5R,7R,8E,10R,11S,12R)-10-acetyloxy-11-[(2S,3S)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-13-methylidene-14-oxo-3,6,15-trioxatetracyclo[10.3.0.02,4.05,7]pentadec-8-ene-9-carboxylate is C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)[C@@]1(C)O[C@H]1C)[C@H](OC(C)=O)/C(C(=O)OC)=C\[C@H]1O[C@H]1[C@]1(C)O[C@H]21.
What is the InChIKey of methyl (1S,2R,4R,5R,7R,8E,10R,11S,12R)-10-acetyloxy-11-[(2S,3S)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-13-methylidene-14-oxo-3,6,15-trioxatetracyclo[10.3.0.02,4.05,7]pentadec-8-ene-9-carboxylate?
The InChIKey is LWXYJECUUUSHEJ-DFTQVZJSSA-N. The full InChI is InChI=1S/C23H26O11/c1-8-13-15(32-21(27)22(4)9(2)33-22)14(29-10(3)24)11(20(26)28-6)7-12-17(30-12)23(5)18(34-23)16(13)31-19(8)25/h7,9,12-18H,1H2,2-6H3/b11-7+/t9-,12+,13+,14+,15-,16-,17+,18+,22-,23-/m0/s1.
What are the key properties of methyl (1S,2R,4R,5R,7R,8E,10R,11S,12R)-10-acetyloxy-11-[(2S,3S)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-13-methylidene-14-oxo-3,6,15-trioxatetracyclo[10.3.0.02,4.05,7]pentadec-8-ene-9-carboxylate?
methyl (1S,2R,4R,5R,7R,8E,10R,11S,12R)-10-acetyloxy-11-[(2S,3S)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-13-methylidene-14-oxo-3,6,15-trioxatetracyclo[10.3.0.02,4.05,7]pentadec-8-ene-9-carboxylate has a molecular weight of 478.45 g/mol, XLogP of 0.14, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,4R,5R,7R,8E,10R,11S,12R)-10-acetyloxy-11-[(2S,3S)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-13-methylidene-14-oxo-3,6,15-trioxatetracyclo[10.3.0.02,4.05,7]pentadec-8-ene-9-carboxylate is sourced from PubChem (CID 122178695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).