(1S,2R,4R,5R,7R,8E,10S,11S,12R)-10-acetyloxy-11-[(2R,3R)-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-carboxylic acid

C22H24O11 — CID 44584274

IUPAC(1S,2R,4R,5R,7R,8E,10S,11S,12R)-10-acetyloxy-11-[(2R,3R)-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-carboxylic acid
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)O)=C\[C@H]1O[C@H]1[C@]1(C)O[C@H]21
InChIInChI=1S/C22H24O11/c1-7-12-14(31-20(27)21(4)8(2)32-21)13(28-9(3)23)10(18(24)25)6-11-16(29-11)22(5)17(33-22)15(12)30-19(7)26/h6,8,11-17H,1H2,2-5H3,(H,24,25)/b10-6+/t8-,11-,12-,13+,14+,15+,16-,17-,21-,22+/m1/s1
InChIKeyYOARICMECKZMHY-XIMYPQPTSA-N
MW464.42 g/mol
LogP0.05
Rot. Bonds4

About (1S,2R,4R,5R,7R,8E,10S,11S,12R)-10-acetyloxy-11-[(2R,3R)-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-carboxylic acid

(1S,2R,4R,5R,7R,8E,10S,11S,12R)-10-acetyloxy-11-[(2R,3R)-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-carboxylic acid (PubChem CID 44584274) has the molecular formula C22H24O11 and a molecular weight of 464.42 g/mol. Its IUPAC name is (1S,2R,4R,5R,7R,8E,10S,11S,12R)-10-acetyloxy-11-[(2R,3R)-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-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,4R,5R,7R,8E,10S,11S,12R)-10-acetyloxy-11-[(2R,3R)-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-carboxylic acid
PubChem CID44584274
Molecular FormulaC22H24O11
Molecular Weight464.42 g/mol
Exact Mass464.13
IUPAC Name(1S,2R,4R,5R,7R,8E,10S,11S,12R)-10-acetyloxy-11-[(2R,3R)-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-carboxylic acid
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)O)=C\[C@H]1O[C@H]1[C@]1(C)O[C@H]21
InChIInChI=1S/C22H24O11/c1-7-12-14(31-20(27)21(4)8(2)32-21)13(28-9(3)23)10(18(24)25)6-11-16(29-11)22(5)17(33-22)15(12)30-19(7)26/h6,8,11-17H,1H2,2-5H3,(H,24,25)/b10-6+/t8-,11-,12-,13+,14+,15+,16-,17-,21-,22+/m1/s1
InChIKeyYOARICMECKZMHY-XIMYPQPTSA-N
XLogP0.05
TPSA153.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.42
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 (1S,2R,4R,5R,7R,8E,10S,11S,12R)-10-acetyloxy-11-[(2R,3R)-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-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,5R,7R,8E,10S,11S,12R)-10-acetyloxy-11-[(2R,3R)-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-carboxylic acid?
The IUPAC name of (1S,2R,4R,5R,7R,8E,10S,11S,12R)-10-acetyloxy-11-[(2R,3R)-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-carboxylic acid (CID 44584274) is (1S,2R,4R,5R,7R,8E,10S,11S,12R)-10-acetyloxy-11-[(2R,3R)-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-carboxylic acid.
What is the SMILES notation for (1S,2R,4R,5R,7R,8E,10S,11S,12R)-10-acetyloxy-11-[(2R,3R)-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-carboxylic acid?
The canonical SMILES for (1S,2R,4R,5R,7R,8E,10S,11S,12R)-10-acetyloxy-11-[(2R,3R)-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-carboxylic acid 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)O)=C\[C@H]1O[C@H]1[C@]1(C)O[C@H]21.
What is the InChIKey of (1S,2R,4R,5R,7R,8E,10S,11S,12R)-10-acetyloxy-11-[(2R,3R)-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-carboxylic acid?
The InChIKey is YOARICMECKZMHY-XIMYPQPTSA-N. The full InChI is InChI=1S/C22H24O11/c1-7-12-14(31-20(27)21(4)8(2)32-21)13(28-9(3)23)10(18(24)25)6-11-16(29-11)22(5)17(33-22)15(12)30-19(7)26/h6,8,11-17H,1H2,2-5H3,(H,24,25)/b10-6+/t8-,11-,12-,13+,14+,15+,16-,17-,21-,22+/m1/s1.
What are the key properties of (1S,2R,4R,5R,7R,8E,10S,11S,12R)-10-acetyloxy-11-[(2R,3R)-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-carboxylic acid?
(1S,2R,4R,5R,7R,8E,10S,11S,12R)-10-acetyloxy-11-[(2R,3R)-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-carboxylic acid has a molecular weight of 464.42 g/mol, XLogP of 0.05, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,5R,7R,8E,10S,11S,12R)-10-acetyloxy-11-[(2R,3R)-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-carboxylic acid is sourced from PubChem (CID 44584274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).