[(3aR,4S,6S,8S,10R,11S,11aR)-8,10-dihydroxy-6,10-dimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3-methylidene-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-11-yl] (2R)-2-methylbutanoate

C25H36O9 — CID 162866596

IUPAC[(3aR,4S,6S,8S,10R,11S,11aR)-8,10-dihydroxy-6,10-dimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3-methylidene-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-11-yl] (2R)-2-methylbutanoate
SMILESC=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)/C(C)=C\C)C(=O)[C@@H](C)C[C@H](O)C[C@@](C)(O)[C@H]2OC(=O)[C@H](C)CC
InChIInChI=1S/C25H36O9/c1-8-12(3)22(28)32-19-17-15(6)24(30)33-20(17)21(34-23(29)13(4)9-2)25(7,31)11-16(26)10-14(5)18(19)27/h8,13-14,16-17,19-21,26,31H,6,9-11H2,1-5,7H3/b12-8-/t13-,14+,16+,17+,19+,20-,21+,25-/m1/s1
InChIKeyNAOJFCUVTXMIRE-GNXWNESWSA-N
MW480.55 g/mol
LogP2.03
Rot. Bonds5

About [(3aR,4S,6S,8S,10R,11S,11aR)-8,10-dihydroxy-6,10-dimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3-methylidene-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-11-yl] (2R)-2-methylbutanoate

[(3aR,4S,6S,8S,10R,11S,11aR)-8,10-dihydroxy-6,10-dimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3-methylidene-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-11-yl] (2R)-2-methylbutanoate (PubChem CID 162866596) has the molecular formula C25H36O9 and a molecular weight of 480.55 g/mol. Its IUPAC name is [(3aR,4S,6S,8S,10R,11S,11aR)-8,10-dihydroxy-6,10-dimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3-methylidene-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-11-yl] (2R)-2-methylbutanoate.

Molecular Properties

Compound Name[(3aR,4S,6S,8S,10R,11S,11aR)-8,10-dihydroxy-6,10-dimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3-methylidene-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-11-yl] (2R)-2-methylbutanoate
PubChem CID162866596
Molecular FormulaC25H36O9
Molecular Weight480.55 g/mol
Exact Mass480.24
IUPAC Name[(3aR,4S,6S,8S,10R,11S,11aR)-8,10-dihydroxy-6,10-dimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3-methylidene-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-11-yl] (2R)-2-methylbutanoate
SMILESC=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)/C(C)=C\C)C(=O)[C@@H](C)C[C@H](O)C[C@@](C)(O)[C@H]2OC(=O)[C@H](C)CC
InChIInChI=1S/C25H36O9/c1-8-12(3)22(28)32-19-17-15(6)24(30)33-20(17)21(34-23(29)13(4)9-2)25(7,31)11-16(26)10-14(5)18(19)27/h8,13-14,16-17,19-21,26,31H,6,9-11H2,1-5,7H3/b12-8-/t13-,14+,16+,17+,19+,20-,21+,25-/m1/s1
InChIKeyNAOJFCUVTXMIRE-GNXWNESWSA-N
XLogP2.03
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 52.03
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'}

Analyze [(3aR,4S,6S,8S,10R,11S,11aR)-8,10-dihydroxy-6,10-dimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3-methylidene-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-11-yl] (2R)-2-methylbutanoate 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

[(4S,8S,10S,11aR)-8,10-dihydroxy-6,10-dimethyl-3-methylidene-11-(2-methylpropanoyloxy)-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylbutanoate
CID 102091754
[(4S,8S,10R,11aR)-8,10-dihydroxy-6,10-dimethyl-3-methylidene-11-(2-methylpropanoyloxy)-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylbutanoate
CID 10600371
[(3aS,4S,6S,8S,10S,11S,11aR)-8,10-dihydroxy-6,10-dimethyl-3-methylidene-11-(2-methylpropanoyloxy)-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate
CID 162850859
[(1S,2S,3R,7R,8S,9R,11R,13S)-1,9-dihydroxy-9,13-dimethyl-4-methylidene-8-(2-methylpropanoyloxy)-5-oxo-6,14-dioxatricyclo[9.2.1.03,7]tetradecan-2-yl] 2-methylbut-2-enoate
CID 123441477
[(1S,2S,3R,7R,8S,9R,11R,13S)-1,9-dihydroxy-9,13-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-4-methylidene-5-oxo-6,14-dioxatricyclo[9.2.1.03,7]tetradecan-2-yl] (Z)-2-methylbut-2-enoate
CID 14486969
[(3aS,5R,6S,7S,8S,8aR)-5,7-dihydroxy-7-(3-hydroxybutanoyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,6,8,8a-hexahydrocyclohepta[b]furan-8-yl] 2-methylbutanoate
CID 10810874
[(3aR,4R,5R,6R,10R,11R,11aS)-4,10-dihydroxy-6,10-dimethyl-3-methylidene-5-(2-methylpropanoyloxy)-2,9-dioxo-3a,4,5,6,7,8,11,11a-octahydrocyclodeca[b]furan-11-yl] (Z)-2-methylbut-2-enoate
CID 162952266
[(3aS,4R,5S,5aS,6S,8aR,9S,9aS)-4-hydroxy-6-methoxy-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-9-yl] (2R)-2-methylbutanoate
CID 162947583
(7-acetyloxy-4,6-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-5-yl) 2-methylbutanoate
CID 162993959
[(3aR,4R,5S,5aS,6S,8R,8aS,9R,9aS)-4,8,9-trihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] (Z)-2-methylbut-2-enoate
CID 14137163
(4,8,9-trihydroxy-8a-methyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl) 2-methylbut-2-enoate
CID 163045318
(4,10-dihydroxy-6,10-dimethyl-3-methylidene-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-11-yl) 3-methylpent-2-enoate
CID 162927242

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6S,8S,10R,11S,11aR)-8,10-dihydroxy-6,10-dimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3-methylidene-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-11-yl] (2R)-2-methylbutanoate?
The IUPAC name of [(3aR,4S,6S,8S,10R,11S,11aR)-8,10-dihydroxy-6,10-dimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3-methylidene-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-11-yl] (2R)-2-methylbutanoate (CID 162866596) is [(3aR,4S,6S,8S,10R,11S,11aR)-8,10-dihydroxy-6,10-dimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3-methylidene-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-11-yl] (2R)-2-methylbutanoate.
What is the SMILES notation for [(3aR,4S,6S,8S,10R,11S,11aR)-8,10-dihydroxy-6,10-dimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3-methylidene-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-11-yl] (2R)-2-methylbutanoate?
The canonical SMILES for [(3aR,4S,6S,8S,10R,11S,11aR)-8,10-dihydroxy-6,10-dimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3-methylidene-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-11-yl] (2R)-2-methylbutanoate is C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)/C(C)=C\C)C(=O)[C@@H](C)C[C@H](O)C[C@@](C)(O)[C@H]2OC(=O)[C@H](C)CC.
What is the InChIKey of [(3aR,4S,6S,8S,10R,11S,11aR)-8,10-dihydroxy-6,10-dimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3-methylidene-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-11-yl] (2R)-2-methylbutanoate?
The InChIKey is NAOJFCUVTXMIRE-GNXWNESWSA-N. The full InChI is InChI=1S/C25H36O9/c1-8-12(3)22(28)32-19-17-15(6)24(30)33-20(17)21(34-23(29)13(4)9-2)25(7,31)11-16(26)10-14(5)18(19)27/h8,13-14,16-17,19-21,26,31H,6,9-11H2,1-5,7H3/b12-8-/t13-,14+,16+,17+,19+,20-,21+,25-/m1/s1.
What are the key properties of [(3aR,4S,6S,8S,10R,11S,11aR)-8,10-dihydroxy-6,10-dimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3-methylidene-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-11-yl] (2R)-2-methylbutanoate?
[(3aR,4S,6S,8S,10R,11S,11aR)-8,10-dihydroxy-6,10-dimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3-methylidene-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-11-yl] (2R)-2-methylbutanoate has a molecular weight of 480.55 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6S,8S,10R,11S,11aR)-8,10-dihydroxy-6,10-dimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3-methylidene-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-11-yl] (2R)-2-methylbutanoate is sourced from PubChem (CID 162866596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).