[(3aR,4R,6E,9S,10Z,11aR)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 5-hydroxy-2,5-dihydrofuran-3-carboxylate

C22H26O8 — CID 14488496

IUPAC[(3aR,4R,6E,9S,10Z,11aR)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 5-hydroxy-2,5-dihydrofuran-3-carboxylate
SMILESC=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)C3=CC(O)OC3)[C@@H]12
InChIInChI=1S/C22H26O8/c1-11-5-6-16(28-14(4)23)12(2)8-18-20(13(3)21(25)29-18)17(7-11)30-22(26)15-9-19(24)27-10-15/h5,8-9,16-20,24H,3,6-7,10H2,1-2,4H3/b11-5+,12-8-/t16-,17+,18+,19?,20+/m0/s1
InChIKeyBPXQFTVSXNBJTB-MXIFBCMBSA-N
MW418.44 g/mol
LogP1.89
Rot. Bonds3

About [(3aR,4R,6E,9S,10Z,11aR)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 5-hydroxy-2,5-dihydrofuran-3-carboxylate

[(3aR,4R,6E,9S,10Z,11aR)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 5-hydroxy-2,5-dihydrofuran-3-carboxylate (PubChem CID 14488496) has the molecular formula C22H26O8 and a molecular weight of 418.44 g/mol. Its IUPAC name is [(3aR,4R,6E,9S,10Z,11aR)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 5-hydroxy-2,5-dihydrofuran-3-carboxylate.

Molecular Properties

Compound Name[(3aR,4R,6E,9S,10Z,11aR)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 5-hydroxy-2,5-dihydrofuran-3-carboxylate
PubChem CID14488496
Molecular FormulaC22H26O8
Molecular Weight418.44 g/mol
Exact Mass418.16
IUPAC Name[(3aR,4R,6E,9S,10Z,11aR)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 5-hydroxy-2,5-dihydrofuran-3-carboxylate
SMILESC=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)C3=CC(O)OC3)[C@@H]12
InChIInChI=1S/C22H26O8/c1-11-5-6-16(28-14(4)23)12(2)8-18-20(13(3)21(25)29-18)17(7-11)30-22(26)15-9-19(24)27-10-15/h5,8-9,16-20,24H,3,6-7,10H2,1-2,4H3/b11-5+,12-8-/t16-,17+,18+,19?,20+/m0/s1
InChIKeyBPXQFTVSXNBJTB-MXIFBCMBSA-N
XLogP1.89
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3aR,4R,6E,9S,10Z,11aR)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 5-hydroxy-2,5-dihydrofuran-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6E,9S,10Z,11aR)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 5-hydroxy-2,5-dihydrofuran-3-carboxylate?
The IUPAC name of [(3aR,4R,6E,9S,10Z,11aR)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 5-hydroxy-2,5-dihydrofuran-3-carboxylate (CID 14488496) is [(3aR,4R,6E,9S,10Z,11aR)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 5-hydroxy-2,5-dihydrofuran-3-carboxylate.
What is the SMILES notation for [(3aR,4R,6E,9S,10Z,11aR)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 5-hydroxy-2,5-dihydrofuran-3-carboxylate?
The canonical SMILES for [(3aR,4R,6E,9S,10Z,11aR)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 5-hydroxy-2,5-dihydrofuran-3-carboxylate is C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)C3=CC(O)OC3)[C@@H]12.
What is the InChIKey of [(3aR,4R,6E,9S,10Z,11aR)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 5-hydroxy-2,5-dihydrofuran-3-carboxylate?
The InChIKey is BPXQFTVSXNBJTB-MXIFBCMBSA-N. The full InChI is InChI=1S/C22H26O8/c1-11-5-6-16(28-14(4)23)12(2)8-18-20(13(3)21(25)29-18)17(7-11)30-22(26)15-9-19(24)27-10-15/h5,8-9,16-20,24H,3,6-7,10H2,1-2,4H3/b11-5+,12-8-/t16-,17+,18+,19?,20+/m0/s1.
What are the key properties of [(3aR,4R,6E,9S,10Z,11aR)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 5-hydroxy-2,5-dihydrofuran-3-carboxylate?
[(3aR,4R,6E,9S,10Z,11aR)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 5-hydroxy-2,5-dihydrofuran-3-carboxylate has a molecular weight of 418.44 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6E,9S,10Z,11aR)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 5-hydroxy-2,5-dihydrofuran-3-carboxylate is sourced from PubChem (CID 14488496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).