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

C25H38O9 — CID 16681336

IUPAC[(3aR,4R,5R,6R,10R,11R,11aS)-4,10-dihydroxy-6,10-dimethyl-5-(3-methylbutanoyloxy)-3-methylidene-2,9-dioxo-3a,4,5,6,7,8,11,11a-octahydrocyclodeca[b]furan-11-yl] 2-methylbutanoate
SMILESC=C1C(=O)O[C@H]2[C@H]1[C@@H](O)[C@H](OC(=O)CC(C)C)[C@H](C)CCC(=O)[C@](C)(O)[C@@H]2OC(=O)C(C)CC
InChIInChI=1S/C25H38O9/c1-8-13(4)23(29)34-22-21-18(15(6)24(30)33-21)19(28)20(32-17(27)11-12(2)3)14(5)9-10-16(26)25(22,7)31/h12-14,18-22,28,31H,6,8-11H2,1-5,7H3/t13?,14-,18-,19-,20-,21+,22-,25+/m1/s1
InChIKeyYRYNHYDOFQYDHO-QJDGEESOSA-N
MW482.57 g/mol
LogP2.11
Rot. Bonds6

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

[(3aR,4R,5R,6R,10R,11R,11aS)-4,10-dihydroxy-6,10-dimethyl-5-(3-methylbutanoyloxy)-3-methylidene-2,9-dioxo-3a,4,5,6,7,8,11,11a-octahydrocyclodeca[b]furan-11-yl] 2-methylbutanoate (PubChem CID 16681336) has the molecular formula C25H38O9 and a molecular weight of 482.57 g/mol. Its IUPAC name is [(3aR,4R,5R,6R,10R,11R,11aS)-4,10-dihydroxy-6,10-dimethyl-5-(3-methylbutanoyloxy)-3-methylidene-2,9-dioxo-3a,4,5,6,7,8,11,11a-octahydrocyclodeca[b]furan-11-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[(3aR,4R,5R,6R,10R,11R,11aS)-4,10-dihydroxy-6,10-dimethyl-5-(3-methylbutanoyloxy)-3-methylidene-2,9-dioxo-3a,4,5,6,7,8,11,11a-octahydrocyclodeca[b]furan-11-yl] 2-methylbutanoate
PubChem CID16681336
Molecular FormulaC25H38O9
Molecular Weight482.57 g/mol
Exact Mass482.25
IUPAC Name[(3aR,4R,5R,6R,10R,11R,11aS)-4,10-dihydroxy-6,10-dimethyl-5-(3-methylbutanoyloxy)-3-methylidene-2,9-dioxo-3a,4,5,6,7,8,11,11a-octahydrocyclodeca[b]furan-11-yl] 2-methylbutanoate
SMILESC=C1C(=O)O[C@H]2[C@H]1[C@@H](O)[C@H](OC(=O)CC(C)C)[C@H](C)CCC(=O)[C@](C)(O)[C@@H]2OC(=O)C(C)CC
InChIInChI=1S/C25H38O9/c1-8-13(4)23(29)34-22-21-18(15(6)24(30)33-21)19(28)20(32-17(27)11-12(2)3)14(5)9-10-16(26)25(22,7)31/h12-14,18-22,28,31H,6,8-11H2,1-5,7H3/t13?,14-,18-,19-,20-,21+,22-,25+/m1/s1
InChIKeyYRYNHYDOFQYDHO-QJDGEESOSA-N
XLogP2.11
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 52.11
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,4R,5R,6R,10R,11R,11aS)-4,10-dihydroxy-6,10-dimethyl-5-(3-methylbutanoyloxy)-3-methylidene-2,9-dioxo-3a,4,5,6,7,8,11,11a-octahydrocyclodeca[b]furan-11-yl] 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

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,5R,6R,10R,11R,11aS)-4,10-dihydroxy-6,10-dimethyl-5-(3-methylbutanoyloxy)-3-methylidene-2,9-dioxo-3a,4,5,6,7,8,11,11a-octahydrocyclodeca[b]furan-11-yl] 2-methylbutanoate?
The IUPAC name of [(3aR,4R,5R,6R,10R,11R,11aS)-4,10-dihydroxy-6,10-dimethyl-5-(3-methylbutanoyloxy)-3-methylidene-2,9-dioxo-3a,4,5,6,7,8,11,11a-octahydrocyclodeca[b]furan-11-yl] 2-methylbutanoate (CID 16681336) is [(3aR,4R,5R,6R,10R,11R,11aS)-4,10-dihydroxy-6,10-dimethyl-5-(3-methylbutanoyloxy)-3-methylidene-2,9-dioxo-3a,4,5,6,7,8,11,11a-octahydrocyclodeca[b]furan-11-yl] 2-methylbutanoate.
What is the SMILES notation for [(3aR,4R,5R,6R,10R,11R,11aS)-4,10-dihydroxy-6,10-dimethyl-5-(3-methylbutanoyloxy)-3-methylidene-2,9-dioxo-3a,4,5,6,7,8,11,11a-octahydrocyclodeca[b]furan-11-yl] 2-methylbutanoate?
The canonical SMILES for [(3aR,4R,5R,6R,10R,11R,11aS)-4,10-dihydroxy-6,10-dimethyl-5-(3-methylbutanoyloxy)-3-methylidene-2,9-dioxo-3a,4,5,6,7,8,11,11a-octahydrocyclodeca[b]furan-11-yl] 2-methylbutanoate is C=C1C(=O)O[C@H]2[C@H]1[C@@H](O)[C@H](OC(=O)CC(C)C)[C@H](C)CCC(=O)[C@](C)(O)[C@@H]2OC(=O)C(C)CC.
What is the InChIKey of [(3aR,4R,5R,6R,10R,11R,11aS)-4,10-dihydroxy-6,10-dimethyl-5-(3-methylbutanoyloxy)-3-methylidene-2,9-dioxo-3a,4,5,6,7,8,11,11a-octahydrocyclodeca[b]furan-11-yl] 2-methylbutanoate?
The InChIKey is YRYNHYDOFQYDHO-QJDGEESOSA-N. The full InChI is InChI=1S/C25H38O9/c1-8-13(4)23(29)34-22-21-18(15(6)24(30)33-21)19(28)20(32-17(27)11-12(2)3)14(5)9-10-16(26)25(22,7)31/h12-14,18-22,28,31H,6,8-11H2,1-5,7H3/t13?,14-,18-,19-,20-,21+,22-,25+/m1/s1.
What are the key properties of [(3aR,4R,5R,6R,10R,11R,11aS)-4,10-dihydroxy-6,10-dimethyl-5-(3-methylbutanoyloxy)-3-methylidene-2,9-dioxo-3a,4,5,6,7,8,11,11a-octahydrocyclodeca[b]furan-11-yl] 2-methylbutanoate?
[(3aR,4R,5R,6R,10R,11R,11aS)-4,10-dihydroxy-6,10-dimethyl-5-(3-methylbutanoyloxy)-3-methylidene-2,9-dioxo-3a,4,5,6,7,8,11,11a-octahydrocyclodeca[b]furan-11-yl] 2-methylbutanoate has a molecular weight of 482.57 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,5R,6R,10R,11R,11aS)-4,10-dihydroxy-6,10-dimethyl-5-(3-methylbutanoyloxy)-3-methylidene-2,9-dioxo-3a,4,5,6,7,8,11,11a-octahydrocyclodeca[b]furan-11-yl] 2-methylbutanoate is sourced from PubChem (CID 16681336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).