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

C21H26O6 — CID 162790907

IUPAC[(3aR,4R,6Z,10Z,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (5S)-5-methoxy-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=C[C@@H](OC)OC3)[C@@H]12
InChIInChI=1S/C21H26O6/c1-12-6-5-7-13(2)9-17(19-14(3)20(22)26-16(19)8-12)27-21(23)15-10-18(24-4)25-11-15/h7-8,10,16-19H,3,5-6,9,11H2,1-2,4H3/b12-8-,13-7-/t16-,17-,18+,19+/m1/s1
InChIKeyWJDXSSMUMBFJKH-XSOIVKQFSA-N
MW374.43 g/mol
LogP3.00
Rot. Bonds3

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

[(3aR,4R,6Z,10Z,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (5S)-5-methoxy-2,5-dihydrofuran-3-carboxylate (PubChem CID 162790907) has the molecular formula C21H26O6 and a molecular weight of 374.43 g/mol. Its IUPAC name is [(3aR,4R,6Z,10Z,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (5S)-5-methoxy-2,5-dihydrofuran-3-carboxylate.

Molecular Properties

Compound Name[(3aR,4R,6Z,10Z,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (5S)-5-methoxy-2,5-dihydrofuran-3-carboxylate
PubChem CID162790907
Molecular FormulaC21H26O6
Molecular Weight374.43 g/mol
Exact Mass374.17
IUPAC Name[(3aR,4R,6Z,10Z,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (5S)-5-methoxy-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=C[C@@H](OC)OC3)[C@@H]12
InChIInChI=1S/C21H26O6/c1-12-6-5-7-13(2)9-17(19-14(3)20(22)26-16(19)8-12)27-21(23)15-10-18(24-4)25-11-15/h7-8,10,16-19H,3,5-6,9,11H2,1-2,4H3/b12-8-,13-7-/t16-,17-,18+,19+/m1/s1
InChIKeyWJDXSSMUMBFJKH-XSOIVKQFSA-N
XLogP3.00
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 53.00
H-Bond Donors ≤ 50
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,6Z,10Z,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (5S)-5-methoxy-2,5-dihydrofuran-3-carboxylate with MolForge

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Related Compounds

[(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
[(6Z,10Z)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 6436774
[(3aR,4R,6E,10Z,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 99080359
[(3aS,4R,6Z,10Z,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 163036237
[(3aR,6E,10E,14E,15aS)-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-4-yl] acetate
CID 177385151
[(3aR,4S,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 10042281
[(3aR,4R,6Z,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] furan-3-carboxylate
CID 131844813
[(3aR,4R,6E,10E,11aS)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate
CID 163049185
[(3aR,4R,6Z,10Z,12R,14Z,15aR)-4-acetyloxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-12-yl] acetate
CID 6439015
[(3aR,4R,6Z,10E,11aR)-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 162881718
[(3aR,4R,11aS)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2S,3S)-2,3-dihydroxy-2-methylbutanoate
CID 162978479
[(3aR,4R,6Z,10E,11aS)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2S,3S)-2,3-dihydroxy-2-methylbutanoate
CID 162978480

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6Z,10Z,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (5S)-5-methoxy-2,5-dihydrofuran-3-carboxylate?
The IUPAC name of [(3aR,4R,6Z,10Z,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (5S)-5-methoxy-2,5-dihydrofuran-3-carboxylate (CID 162790907) is [(3aR,4R,6Z,10Z,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (5S)-5-methoxy-2,5-dihydrofuran-3-carboxylate.
What is the SMILES notation for [(3aR,4R,6Z,10Z,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (5S)-5-methoxy-2,5-dihydrofuran-3-carboxylate?
The canonical SMILES for [(3aR,4R,6Z,10Z,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (5S)-5-methoxy-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=C[C@@H](OC)OC3)[C@@H]12.
What is the InChIKey of [(3aR,4R,6Z,10Z,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (5S)-5-methoxy-2,5-dihydrofuran-3-carboxylate?
The InChIKey is WJDXSSMUMBFJKH-XSOIVKQFSA-N. The full InChI is InChI=1S/C21H26O6/c1-12-6-5-7-13(2)9-17(19-14(3)20(22)26-16(19)8-12)27-21(23)15-10-18(24-4)25-11-15/h7-8,10,16-19H,3,5-6,9,11H2,1-2,4H3/b12-8-,13-7-/t16-,17-,18+,19+/m1/s1.
What are the key properties of [(3aR,4R,6Z,10Z,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (5S)-5-methoxy-2,5-dihydrofuran-3-carboxylate?
[(3aR,4R,6Z,10Z,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (5S)-5-methoxy-2,5-dihydrofuran-3-carboxylate has a molecular weight of 374.43 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6Z,10Z,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (5S)-5-methoxy-2,5-dihydrofuran-3-carboxylate is sourced from PubChem (CID 162790907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).