[(1S,3aE,6E,10S,10aS)-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3-oxo-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-1-yl] acetate

C22H32O4 — CID 162970327

IUPAC[(1S,3aE,6E,10S,10aS)-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3-oxo-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-1-yl] acetate
SMILESCC(=O)O[C@H]1OC(=O)/C2=C/C/C=C(\C)CC[C@@H]([C@H](C)CCC=C(C)C)[C@@H]21
InChIInChI=1S/C22H32O4/c1-14(2)8-6-10-16(4)18-13-12-15(3)9-7-11-19-20(18)22(25-17(5)23)26-21(19)24/h8-9,11,16,18,20,22H,6-7,10,12-13H2,1-5H3/b15-9+,19-11+/t16-,18+,20+,22+/m1/s1
InChIKeyYFMNECJVGMKBNA-ASWUEVLJSA-N
MW360.49 g/mol
LogP5.10
Rot. Bonds5

About [(1S,3aE,6E,10S,10aS)-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3-oxo-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-1-yl] acetate

[(1S,3aE,6E,10S,10aS)-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3-oxo-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-1-yl] acetate (PubChem CID 162970327) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is [(1S,3aE,6E,10S,10aS)-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3-oxo-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-1-yl] acetate.

Molecular Properties

Compound Name[(1S,3aE,6E,10S,10aS)-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3-oxo-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-1-yl] acetate
PubChem CID162970327
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name[(1S,3aE,6E,10S,10aS)-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3-oxo-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-1-yl] acetate
SMILESCC(=O)O[C@H]1OC(=O)/C2=C/C/C=C(\C)CC[C@@H]([C@H](C)CCC=C(C)C)[C@@H]21
InChIInChI=1S/C22H32O4/c1-14(2)8-6-10-16(4)18-13-12-15(3)9-7-11-19-20(18)22(25-17(5)23)26-21(19)24/h8-9,11,16,18,20,22H,6-7,10,12-13H2,1-5H3/b15-9+,19-11+/t16-,18+,20+,22+/m1/s1
InChIKeyYFMNECJVGMKBNA-ASWUEVLJSA-N
XLogP5.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.49
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,3aE,6E,10S,10aS)-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3-oxo-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-1-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3aE,6E,10S,10aS)-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3-oxo-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-1-yl] acetate?
The IUPAC name of [(1S,3aE,6E,10S,10aS)-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3-oxo-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-1-yl] acetate (CID 162970327) is [(1S,3aE,6E,10S,10aS)-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3-oxo-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-1-yl] acetate.
What is the SMILES notation for [(1S,3aE,6E,10S,10aS)-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3-oxo-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-1-yl] acetate?
The canonical SMILES for [(1S,3aE,6E,10S,10aS)-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3-oxo-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-1-yl] acetate is CC(=O)O[C@H]1OC(=O)/C2=C/C/C=C(\C)CC[C@@H]([C@H](C)CCC=C(C)C)[C@@H]21.
What is the InChIKey of [(1S,3aE,6E,10S,10aS)-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3-oxo-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-1-yl] acetate?
The InChIKey is YFMNECJVGMKBNA-ASWUEVLJSA-N. The full InChI is InChI=1S/C22H32O4/c1-14(2)8-6-10-16(4)18-13-12-15(3)9-7-11-19-20(18)22(25-17(5)23)26-21(19)24/h8-9,11,16,18,20,22H,6-7,10,12-13H2,1-5H3/b15-9+,19-11+/t16-,18+,20+,22+/m1/s1.
What are the key properties of [(1S,3aE,6E,10S,10aS)-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3-oxo-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-1-yl] acetate?
[(1S,3aE,6E,10S,10aS)-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3-oxo-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-1-yl] acetate has a molecular weight of 360.49 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3aE,6E,10S,10aS)-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3-oxo-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-1-yl] acetate is sourced from PubChem (CID 162970327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).