[(1S,2R,4S,5R,6S,9S,10S,11S,12S,13R)-2-acetyloxy-11,12-dihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] (Z)-2-methylbut-2-enoate

C22H30O9 — CID 14021443

IUPAC[(1S,2R,4S,5R,6S,9S,10S,11S,12S,13R)-2-acetyloxy-11,12-dihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@H]1C[C@@](C)(OC(C)=O)[C@@]23O[C@@H]2[C@H](O)[C@@](C)(O)[C@@H]3[C@H]2OC(=O)[C@@H](C)[C@@H]21
InChIInChI=1S/C22H30O9/c1-7-9(2)18(25)28-12-8-20(5,30-11(4)23)22-15(14-13(12)10(3)19(26)29-14)21(6,27)16(24)17(22)31-22/h7,10,12-17,24,27H,8H2,1-6H3/b9-7-/t10-,12-,13+,14-,15-,16-,17+,20+,21-,22-/m0/s1
InChIKeyQLUMLFDCNGPCGF-RNRHJGKRSA-N
MW438.47 g/mol
LogP0.65
Rot. Bonds3

About [(1S,2R,4S,5R,6S,9S,10S,11S,12S,13R)-2-acetyloxy-11,12-dihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] (Z)-2-methylbut-2-enoate

[(1S,2R,4S,5R,6S,9S,10S,11S,12S,13R)-2-acetyloxy-11,12-dihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] (Z)-2-methylbut-2-enoate (PubChem CID 14021443) has the molecular formula C22H30O9 and a molecular weight of 438.47 g/mol. Its IUPAC name is [(1S,2R,4S,5R,6S,9S,10S,11S,12S,13R)-2-acetyloxy-11,12-dihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1S,2R,4S,5R,6S,9S,10S,11S,12S,13R)-2-acetyloxy-11,12-dihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] (Z)-2-methylbut-2-enoate
PubChem CID14021443
Molecular FormulaC22H30O9
Molecular Weight438.47 g/mol
Exact Mass438.19
IUPAC Name[(1S,2R,4S,5R,6S,9S,10S,11S,12S,13R)-2-acetyloxy-11,12-dihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@H]1C[C@@](C)(OC(C)=O)[C@@]23O[C@@H]2[C@H](O)[C@@](C)(O)[C@@H]3[C@H]2OC(=O)[C@@H](C)[C@@H]21
InChIInChI=1S/C22H30O9/c1-7-9(2)18(25)28-12-8-20(5,30-11(4)23)22-15(14-13(12)10(3)19(26)29-14)21(6,27)16(24)17(22)31-22/h7,10,12-17,24,27H,8H2,1-6H3/b9-7-/t10-,12-,13+,14-,15-,16-,17+,20+,21-,22-/m0/s1
InChIKeyQLUMLFDCNGPCGF-RNRHJGKRSA-N
XLogP0.65
TPSA131.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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,4S,5R,6S,9S,10S,11S,12S,13R)-2-acetyloxy-11,12-dihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] (Z)-2-methylbut-2-enoate with MolForge

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

Launch Full Analysis

Related Compounds

[(1S,2R,4S,5R,6S,9S,10S,11S,12S,13R)-2,11,12-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] 2-methylpropanoate
CID 162984049
(2-hydroxy-2,6,11-trimethyl-7-oxo-8,12,15-trioxapentacyclo[8.5.0.01,14.05,9.011,13]pentadecan-4-yl) acetate
CID 3438129
(5,9,14-trimethyl-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl) 2-methylbut-2-enoate
CID 162920255
(9,10,14-trihydroxy-5,9,14-trimethyl-4-oxo-3,12-dioxatetracyclo[8.4.0.02,6.011,13]tetradecan-7-yl) acetate
CID 14396711
(9-hydroxy-3,5a,9-trimethyl-2,6-dioxo-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-4-yl) acetate
CID 163036288
[(3S,3aR,4S,9aS,9bR)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylbut-2-enoate
CID 162919947
[(3R,3aR,4S,6S,6aR,7R,9aS,9bS)-4-acetyloxy-3,6,9-trimethyl-6-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-7-yl] (Z)-2-methylbut-2-enoate
CID 71566762
(3,6,9a-trimethyl-2,7-dioxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-4-yl) 2-methylbut-2-enoate
CID 162925546
[(3R,3aS,4R,6R,6aR,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 162924638
[(3S,3aR,4R,6R,6aR,8S,9S,9aS,9bS)-8-acetyloxy-6a-fluoro-6,9-dihydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-methylpropanoate
CID 23256397
(9,10,14-trihydroxy-5,9,14-trimethyl-4-oxo-3,12-dioxatetracyclo[8.4.0.02,6.011,13]tetradecan-7-yl) 2-methylbutanoate
CID 162917722
(4-acetyloxy-8-hydroxy-1,5,8-trimethyl-2-oxo-1,3a,4,8a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl) 2-methylbut-2-enoate
CID 162941413

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S,5R,6S,9S,10S,11S,12S,13R)-2-acetyloxy-11,12-dihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(1S,2R,4S,5R,6S,9S,10S,11S,12S,13R)-2-acetyloxy-11,12-dihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] (Z)-2-methylbut-2-enoate (CID 14021443) is [(1S,2R,4S,5R,6S,9S,10S,11S,12S,13R)-2-acetyloxy-11,12-dihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(1S,2R,4S,5R,6S,9S,10S,11S,12S,13R)-2-acetyloxy-11,12-dihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(1S,2R,4S,5R,6S,9S,10S,11S,12S,13R)-2-acetyloxy-11,12-dihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@H]1C[C@@](C)(OC(C)=O)[C@@]23O[C@@H]2[C@H](O)[C@@](C)(O)[C@@H]3[C@H]2OC(=O)[C@@H](C)[C@@H]21.
What is the InChIKey of [(1S,2R,4S,5R,6S,9S,10S,11S,12S,13R)-2-acetyloxy-11,12-dihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is QLUMLFDCNGPCGF-RNRHJGKRSA-N. The full InChI is InChI=1S/C22H30O9/c1-7-9(2)18(25)28-12-8-20(5,30-11(4)23)22-15(14-13(12)10(3)19(26)29-14)21(6,27)16(24)17(22)31-22/h7,10,12-17,24,27H,8H2,1-6H3/b9-7-/t10-,12-,13+,14-,15-,16-,17+,20+,21-,22-/m0/s1.
What are the key properties of [(1S,2R,4S,5R,6S,9S,10S,11S,12S,13R)-2-acetyloxy-11,12-dihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] (Z)-2-methylbut-2-enoate?
[(1S,2R,4S,5R,6S,9S,10S,11S,12S,13R)-2-acetyloxy-11,12-dihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 438.47 g/mol, XLogP of 0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S,5R,6S,9S,10S,11S,12S,13R)-2-acetyloxy-11,12-dihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 14021443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).