[(3aS,6R,10S,11R,11aS)-10-hydroxy-6,10-dimethyl-3-methylidene-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-11-yl] (Z)-2-methylbut-2-enoate

C20H28O6 — CID 162674818

IUPAC[(3aS,6R,10S,11R,11aS)-10-hydroxy-6,10-dimethyl-3-methylidene-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-11-yl] (Z)-2-methylbut-2-enoate
SMILESC=C1C(=O)O[C@@H]2[C@@H](OC(=O)/C(C)=C\C)[C@@](C)(O)CCC[C@@H](C)C(=O)C[C@@H]12
InChIInChI=1S/C20H28O6/c1-6-11(2)18(22)26-17-16-14(13(4)19(23)25-16)10-15(21)12(3)8-7-9-20(17,5)24/h6,12,14,16-17,24H,4,7-10H2,1-3,5H3/b11-6-/t12-,14+,16+,17-,20+/m1/s1
InChIKeyFPXHAHZGQPOGBX-KPMYAUPMSA-N
MW364.44 g/mol
LogP2.49
Rot. Bonds2

About [(3aS,6R,10S,11R,11aS)-10-hydroxy-6,10-dimethyl-3-methylidene-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-11-yl] (Z)-2-methylbut-2-enoate

[(3aS,6R,10S,11R,11aS)-10-hydroxy-6,10-dimethyl-3-methylidene-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-11-yl] (Z)-2-methylbut-2-enoate (PubChem CID 162674818) has the molecular formula C20H28O6 and a molecular weight of 364.44 g/mol. Its IUPAC name is [(3aS,6R,10S,11R,11aS)-10-hydroxy-6,10-dimethyl-3-methylidene-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-11-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(3aS,6R,10S,11R,11aS)-10-hydroxy-6,10-dimethyl-3-methylidene-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-11-yl] (Z)-2-methylbut-2-enoate
PubChem CID162674818
Molecular FormulaC20H28O6
Molecular Weight364.44 g/mol
Exact Mass364.19
IUPAC Name[(3aS,6R,10S,11R,11aS)-10-hydroxy-6,10-dimethyl-3-methylidene-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-11-yl] (Z)-2-methylbut-2-enoate
SMILESC=C1C(=O)O[C@@H]2[C@@H](OC(=O)/C(C)=C\C)[C@@](C)(O)CCC[C@@H](C)C(=O)C[C@@H]12
InChIInChI=1S/C20H28O6/c1-6-11(2)18(22)26-17-16-14(13(4)19(23)25-16)10-15(21)12(3)8-7-9-20(17,5)24/h6,12,14,16-17,24H,4,7-10H2,1-3,5H3/b11-6-/t12-,14+,16+,17-,20+/m1/s1
InChIKeyFPXHAHZGQPOGBX-KPMYAUPMSA-N
XLogP2.49
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3aS,6R,10S,11R,11aS)-10-hydroxy-6,10-dimethyl-3-methylidene-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-11-yl] (Z)-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6R,10S,11R,11aS)-10-hydroxy-6,10-dimethyl-3-methylidene-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-11-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(3aS,6R,10S,11R,11aS)-10-hydroxy-6,10-dimethyl-3-methylidene-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-11-yl] (Z)-2-methylbut-2-enoate (CID 162674818) is [(3aS,6R,10S,11R,11aS)-10-hydroxy-6,10-dimethyl-3-methylidene-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-11-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(3aS,6R,10S,11R,11aS)-10-hydroxy-6,10-dimethyl-3-methylidene-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-11-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(3aS,6R,10S,11R,11aS)-10-hydroxy-6,10-dimethyl-3-methylidene-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-11-yl] (Z)-2-methylbut-2-enoate is C=C1C(=O)O[C@@H]2[C@@H](OC(=O)/C(C)=C\C)[C@@](C)(O)CCC[C@@H](C)C(=O)C[C@@H]12.
What is the InChIKey of [(3aS,6R,10S,11R,11aS)-10-hydroxy-6,10-dimethyl-3-methylidene-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-11-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is FPXHAHZGQPOGBX-KPMYAUPMSA-N. The full InChI is InChI=1S/C20H28O6/c1-6-11(2)18(22)26-17-16-14(13(4)19(23)25-16)10-15(21)12(3)8-7-9-20(17,5)24/h6,12,14,16-17,24H,4,7-10H2,1-3,5H3/b11-6-/t12-,14+,16+,17-,20+/m1/s1.
What are the key properties of [(3aS,6R,10S,11R,11aS)-10-hydroxy-6,10-dimethyl-3-methylidene-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-11-yl] (Z)-2-methylbut-2-enoate?
[(3aS,6R,10S,11R,11aS)-10-hydroxy-6,10-dimethyl-3-methylidene-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-11-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 364.44 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6R,10S,11R,11aS)-10-hydroxy-6,10-dimethyl-3-methylidene-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-11-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 162674818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).