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

C20H26O5 — CID 163194067

IUPAC[(3aS,5S,6E,8R,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate
SMILESC=C1C(=O)O[C@@H]2/C=C(\C)C[C@@H](O)/C=C(\C)[C@@H](OC(=O)/C(C)=C\C)C[C@@H]12
InChIInChI=1S/C20H26O5/c1-6-12(3)19(22)24-17-10-16-14(5)20(23)25-18(16)8-11(2)7-15(21)9-13(17)4/h6,8-9,15-18,21H,5,7,10H2,1-4H3/b11-8+,12-6-,13-9+/t15-,16+,17+,18-/m1/s1
InChIKeyJMTACQPPCMADFS-MLDSSULZSA-N
MW346.42 g/mol
LogP3.01
Rot. Bonds2

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

[(3aS,5S,6E,8R,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate (PubChem CID 163194067) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is [(3aS,5S,6E,8R,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(3aS,5S,6E,8R,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate
PubChem CID163194067
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name[(3aS,5S,6E,8R,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate
SMILESC=C1C(=O)O[C@@H]2/C=C(\C)C[C@@H](O)/C=C(\C)[C@@H](OC(=O)/C(C)=C\C)C[C@@H]12
InChIInChI=1S/C20H26O5/c1-6-12(3)19(22)24-17-10-16-14(5)20(23)25-18(16)8-11(2)7-15(21)9-13(17)4/h6,8-9,15-18,21H,5,7,10H2,1-4H3/b11-8+,12-6-,13-9+/t15-,16+,17+,18-/m1/s1
InChIKeyJMTACQPPCMADFS-MLDSSULZSA-N
XLogP3.01
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(3aS,5S,6E,8R,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(3aS,5S,6E,8R,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate (CID 163194067) is [(3aS,5S,6E,8R,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(3aS,5S,6E,8R,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(3aS,5S,6E,8R,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate is C=C1C(=O)O[C@@H]2/C=C(\C)C[C@@H](O)/C=C(\C)[C@@H](OC(=O)/C(C)=C\C)C[C@@H]12.
What is the InChIKey of [(3aS,5S,6E,8R,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is JMTACQPPCMADFS-MLDSSULZSA-N. The full InChI is InChI=1S/C20H26O5/c1-6-12(3)19(22)24-17-10-16-14(5)20(23)25-18(16)8-11(2)7-15(21)9-13(17)4/h6,8-9,15-18,21H,5,7,10H2,1-4H3/b11-8+,12-6-,13-9+/t15-,16+,17+,18-/m1/s1.
What are the key properties of [(3aS,5S,6E,8R,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate?
[(3aS,5S,6E,8R,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 346.42 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5S,6E,8R,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 163194067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).