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

C24H36O9 — CID 16681335

IUPAC[(3aR,4R,5R,6R,10R,11R,11aS)-4,10-dihydroxy-6,10-dimethyl-3-methylidene-11-(2-methylpropanoyloxy)-2,9-dioxo-3a,4,5,6,7,8,11,11a-octahydrocyclodeca[b]furan-5-yl] 3-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)C
InChIInChI=1S/C24H36O9/c1-11(2)10-16(26)31-19-13(5)8-9-15(25)24(7,30)21(33-22(28)12(3)4)20-17(18(19)27)14(6)23(29)32-20/h11-13,17-21,27,30H,6,8-10H2,1-5,7H3/t13-,17-,18-,19-,20+,21-,24+/m1/s1
InChIKeyNCFVPKXLWPGJGX-PIVDRDHISA-N
MW468.54 g/mol
LogP1.72
Rot. Bonds5

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

[(3aR,4R,5R,6R,10R,11R,11aS)-4,10-dihydroxy-6,10-dimethyl-3-methylidene-11-(2-methylpropanoyloxy)-2,9-dioxo-3a,4,5,6,7,8,11,11a-octahydrocyclodeca[b]furan-5-yl] 3-methylbutanoate (PubChem CID 16681335) has the molecular formula C24H36O9 and a molecular weight of 468.54 g/mol. Its IUPAC name is [(3aR,4R,5R,6R,10R,11R,11aS)-4,10-dihydroxy-6,10-dimethyl-3-methylidene-11-(2-methylpropanoyloxy)-2,9-dioxo-3a,4,5,6,7,8,11,11a-octahydrocyclodeca[b]furan-5-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(3aR,4R,5R,6R,10R,11R,11aS)-4,10-dihydroxy-6,10-dimethyl-3-methylidene-11-(2-methylpropanoyloxy)-2,9-dioxo-3a,4,5,6,7,8,11,11a-octahydrocyclodeca[b]furan-5-yl] 3-methylbutanoate
PubChem CID16681335
Molecular FormulaC24H36O9
Molecular Weight468.54 g/mol
Exact Mass468.24
IUPAC Name[(3aR,4R,5R,6R,10R,11R,11aS)-4,10-dihydroxy-6,10-dimethyl-3-methylidene-11-(2-methylpropanoyloxy)-2,9-dioxo-3a,4,5,6,7,8,11,11a-octahydrocyclodeca[b]furan-5-yl] 3-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)C
InChIInChI=1S/C24H36O9/c1-11(2)10-16(26)31-19-13(5)8-9-15(25)24(7,30)21(33-22(28)12(3)4)20-17(18(19)27)14(6)23(29)32-20/h11-13,17-21,27,30H,6,8-10H2,1-5,7H3/t13-,17-,18-,19-,20+,21-,24+/m1/s1
InChIKeyNCFVPKXLWPGJGX-PIVDRDHISA-N
XLogP1.72
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 51.72
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-3-methylidene-11-(2-methylpropanoyloxy)-2,9-dioxo-3a,4,5,6,7,8,11,11a-octahydrocyclodeca[b]furan-5-yl] 3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,5R,6R,10R,11R,11aS)-4,10-dihydroxy-6,10-dimethyl-3-methylidene-11-(2-methylpropanoyloxy)-2,9-dioxo-3a,4,5,6,7,8,11,11a-octahydrocyclodeca[b]furan-5-yl] 3-methylbutanoate?
The IUPAC name of [(3aR,4R,5R,6R,10R,11R,11aS)-4,10-dihydroxy-6,10-dimethyl-3-methylidene-11-(2-methylpropanoyloxy)-2,9-dioxo-3a,4,5,6,7,8,11,11a-octahydrocyclodeca[b]furan-5-yl] 3-methylbutanoate (CID 16681335) is [(3aR,4R,5R,6R,10R,11R,11aS)-4,10-dihydroxy-6,10-dimethyl-3-methylidene-11-(2-methylpropanoyloxy)-2,9-dioxo-3a,4,5,6,7,8,11,11a-octahydrocyclodeca[b]furan-5-yl] 3-methylbutanoate.
What is the SMILES notation for [(3aR,4R,5R,6R,10R,11R,11aS)-4,10-dihydroxy-6,10-dimethyl-3-methylidene-11-(2-methylpropanoyloxy)-2,9-dioxo-3a,4,5,6,7,8,11,11a-octahydrocyclodeca[b]furan-5-yl] 3-methylbutanoate?
The canonical SMILES for [(3aR,4R,5R,6R,10R,11R,11aS)-4,10-dihydroxy-6,10-dimethyl-3-methylidene-11-(2-methylpropanoyloxy)-2,9-dioxo-3a,4,5,6,7,8,11,11a-octahydrocyclodeca[b]furan-5-yl] 3-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)C.
What is the InChIKey of [(3aR,4R,5R,6R,10R,11R,11aS)-4,10-dihydroxy-6,10-dimethyl-3-methylidene-11-(2-methylpropanoyloxy)-2,9-dioxo-3a,4,5,6,7,8,11,11a-octahydrocyclodeca[b]furan-5-yl] 3-methylbutanoate?
The InChIKey is NCFVPKXLWPGJGX-PIVDRDHISA-N. The full InChI is InChI=1S/C24H36O9/c1-11(2)10-16(26)31-19-13(5)8-9-15(25)24(7,30)21(33-22(28)12(3)4)20-17(18(19)27)14(6)23(29)32-20/h11-13,17-21,27,30H,6,8-10H2,1-5,7H3/t13-,17-,18-,19-,20+,21-,24+/m1/s1.
What are the key properties of [(3aR,4R,5R,6R,10R,11R,11aS)-4,10-dihydroxy-6,10-dimethyl-3-methylidene-11-(2-methylpropanoyloxy)-2,9-dioxo-3a,4,5,6,7,8,11,11a-octahydrocyclodeca[b]furan-5-yl] 3-methylbutanoate?
[(3aR,4R,5R,6R,10R,11R,11aS)-4,10-dihydroxy-6,10-dimethyl-3-methylidene-11-(2-methylpropanoyloxy)-2,9-dioxo-3a,4,5,6,7,8,11,11a-octahydrocyclodeca[b]furan-5-yl] 3-methylbutanoate has a molecular weight of 468.54 g/mol, XLogP of 1.72, 5 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-3-methylidene-11-(2-methylpropanoyloxy)-2,9-dioxo-3a,4,5,6,7,8,11,11a-octahydrocyclodeca[b]furan-5-yl] 3-methylbutanoate is sourced from PubChem (CID 16681335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).