methyl (1S,2R,3R,4R,8R,9S,10R,13R,15R)-2-acetyloxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-7-oxo-13-(5-oxo-2H-furan-4-yl)-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-diene-4-carboxylate

C30H36O10 — CID 11157183

IUPACmethyl (1S,2R,3R,4R,8R,9S,10R,13R,15R)-2-acetyloxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-7-oxo-13-(5-oxo-2H-furan-4-yl)-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-diene-4-carboxylate
SMILESCOC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](C4=CCOC4=O)C[C@H]3O[C@@H]2[C@H](OC(C)=O)[C@@H]2[C@]1(C)C(=O)C=C[C@@]2(C)C(=O)OC
InChIInChI=1S/C30H36O10/c1-14-17(16-9-11-38-26(16)34)12-18-22(14)30(5)19(13-21(33)36-6)29(4)20(32)8-10-28(3,27(35)37-7)24(29)23(25(30)40-18)39-15(2)31/h8-10,17-19,23-25H,11-13H2,1-7H3/t17-,18-,19-,23-,24+,25-,28-,29+,30-/m1/s1
InChIKeyRDRMCWCVTKDOOP-IAHBDJIOSA-N
MW556.61 g/mol
LogP2.64
Rot. Bonds5

About methyl (1S,2R,3R,4R,8R,9S,10R,13R,15R)-2-acetyloxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-7-oxo-13-(5-oxo-2H-furan-4-yl)-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-diene-4-carboxylate

methyl (1S,2R,3R,4R,8R,9S,10R,13R,15R)-2-acetyloxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-7-oxo-13-(5-oxo-2H-furan-4-yl)-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-diene-4-carboxylate (PubChem CID 11157183) has the molecular formula C30H36O10 and a molecular weight of 556.61 g/mol. Its IUPAC name is methyl (1S,2R,3R,4R,8R,9S,10R,13R,15R)-2-acetyloxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-7-oxo-13-(5-oxo-2H-furan-4-yl)-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-diene-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,3R,4R,8R,9S,10R,13R,15R)-2-acetyloxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-7-oxo-13-(5-oxo-2H-furan-4-yl)-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-diene-4-carboxylate
PubChem CID11157183
Molecular FormulaC30H36O10
Molecular Weight556.61 g/mol
Exact Mass556.23
IUPAC Namemethyl (1S,2R,3R,4R,8R,9S,10R,13R,15R)-2-acetyloxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-7-oxo-13-(5-oxo-2H-furan-4-yl)-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-diene-4-carboxylate
SMILESCOC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](C4=CCOC4=O)C[C@H]3O[C@@H]2[C@H](OC(C)=O)[C@@H]2[C@]1(C)C(=O)C=C[C@@]2(C)C(=O)OC
InChIInChI=1S/C30H36O10/c1-14-17(16-9-11-38-26(16)34)12-18-22(14)30(5)19(13-21(33)36-6)29(4)20(32)8-10-28(3,27(35)37-7)24(29)23(25(30)40-18)39-15(2)31/h8-10,17-19,23-25H,11-13H2,1-7H3/t17-,18-,19-,23-,24+,25-,28-,29+,30-/m1/s1
InChIKeyRDRMCWCVTKDOOP-IAHBDJIOSA-N
XLogP2.64
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.61
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl (1S,2R,3R,4R,8R,9S,10R,13R,15R)-2-acetyloxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-7-oxo-13-(5-oxo-2H-furan-4-yl)-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-diene-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,3R,4R,8R,9S,10R,13R,15R)-2-acetyloxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-7-oxo-13-(5-oxo-2H-furan-4-yl)-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-diene-4-carboxylate?
The IUPAC name of methyl (1S,2R,3R,4R,8R,9S,10R,13R,15R)-2-acetyloxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-7-oxo-13-(5-oxo-2H-furan-4-yl)-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-diene-4-carboxylate (CID 11157183) is methyl (1S,2R,3R,4R,8R,9S,10R,13R,15R)-2-acetyloxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-7-oxo-13-(5-oxo-2H-furan-4-yl)-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-diene-4-carboxylate.
What is the SMILES notation for methyl (1S,2R,3R,4R,8R,9S,10R,13R,15R)-2-acetyloxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-7-oxo-13-(5-oxo-2H-furan-4-yl)-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-diene-4-carboxylate?
The canonical SMILES for methyl (1S,2R,3R,4R,8R,9S,10R,13R,15R)-2-acetyloxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-7-oxo-13-(5-oxo-2H-furan-4-yl)-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-diene-4-carboxylate is COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](C4=CCOC4=O)C[C@H]3O[C@@H]2[C@H](OC(C)=O)[C@@H]2[C@]1(C)C(=O)C=C[C@@]2(C)C(=O)OC.
What is the InChIKey of methyl (1S,2R,3R,4R,8R,9S,10R,13R,15R)-2-acetyloxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-7-oxo-13-(5-oxo-2H-furan-4-yl)-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-diene-4-carboxylate?
The InChIKey is RDRMCWCVTKDOOP-IAHBDJIOSA-N. The full InChI is InChI=1S/C30H36O10/c1-14-17(16-9-11-38-26(16)34)12-18-22(14)30(5)19(13-21(33)36-6)29(4)20(32)8-10-28(3,27(35)37-7)24(29)23(25(30)40-18)39-15(2)31/h8-10,17-19,23-25H,11-13H2,1-7H3/t17-,18-,19-,23-,24+,25-,28-,29+,30-/m1/s1.
What are the key properties of methyl (1S,2R,3R,4R,8R,9S,10R,13R,15R)-2-acetyloxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-7-oxo-13-(5-oxo-2H-furan-4-yl)-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-diene-4-carboxylate?
methyl (1S,2R,3R,4R,8R,9S,10R,13R,15R)-2-acetyloxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-7-oxo-13-(5-oxo-2H-furan-4-yl)-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-diene-4-carboxylate has a molecular weight of 556.61 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,3R,4R,8R,9S,10R,13R,15R)-2-acetyloxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-7-oxo-13-(5-oxo-2H-furan-4-yl)-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-diene-4-carboxylate is sourced from PubChem (CID 11157183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).