[(3aR,4R,6E,10E,11aR)-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

C20H24O6 — CID 171361530

IUPAC[(3aR,4R,6E,10E,11aR)-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)CC/C=C(\C)C[C@@H](OC(=O)C3=CC(O)OC3)[C@@H]12
InChIInChI=1S/C20H24O6/c1-11-5-4-6-12(2)8-16(18-13(3)19(22)25-15(18)7-11)26-20(23)14-9-17(21)24-10-14/h6-7,9,15-18,21H,3-5,8,10H2,1-2H3/b11-7+,12-6+/t15-,16-,17?,18+/m1/s1
InChIKeyGWPLGGJNZWWQIB-IGUVEDSRSA-N
MW360.41 g/mol
LogP2.35
Rot. Bonds2

About [(3aR,4R,6E,10E,11aR)-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,10E,11aR)-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 171361530) has the molecular formula C20H24O6 and a molecular weight of 360.41 g/mol. Its IUPAC name is [(3aR,4R,6E,10E,11aR)-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,10E,11aR)-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 CID171361530
Molecular FormulaC20H24O6
Molecular Weight360.41 g/mol
Exact Mass360.16
IUPAC Name[(3aR,4R,6E,10E,11aR)-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)CC/C=C(\C)C[C@@H](OC(=O)C3=CC(O)OC3)[C@@H]12
InChIInChI=1S/C20H24O6/c1-11-5-4-6-12(2)8-16(18-13(3)19(22)25-15(18)7-11)26-20(23)14-9-17(21)24-10-14/h6-7,9,15-18,21H,3-5,8,10H2,1-2H3/b11-7+,12-6+/t15-,16-,17?,18+/m1/s1
InChIKeyGWPLGGJNZWWQIB-IGUVEDSRSA-N
XLogP2.35
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3aR,4R,6E,10E,11aR)-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,10E,11aR)-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,10E,11aR)-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 171361530) is [(3aR,4R,6E,10E,11aR)-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,10E,11aR)-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,10E,11aR)-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)CC/C=C(\C)C[C@@H](OC(=O)C3=CC(O)OC3)[C@@H]12.
What is the InChIKey of [(3aR,4R,6E,10E,11aR)-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 GWPLGGJNZWWQIB-IGUVEDSRSA-N. The full InChI is InChI=1S/C20H24O6/c1-11-5-4-6-12(2)8-16(18-13(3)19(22)25-15(18)7-11)26-20(23)14-9-17(21)24-10-14/h6-7,9,15-18,21H,3-5,8,10H2,1-2H3/b11-7+,12-6+/t15-,16-,17?,18+/m1/s1.
What are the key properties of [(3aR,4R,6E,10E,11aR)-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,10E,11aR)-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 360.41 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6E,10E,11aR)-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 171361530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).