[(3aR,5S,8R,9E,11aS)-5-hydroperoxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-8-yl] acetate

C17H22O6 — CID 162643088

IUPAC[(3aR,5S,8R,9E,11aS)-5-hydroperoxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-8-yl] acetate
SMILESC=C1C[C@@H](OC(C)=O)/C=C(\C)C[C@@H]2OC(=O)C(=C)[C@H]2C[C@@H]1OO
InChIInChI=1S/C17H22O6/c1-9-5-13(21-12(4)18)7-10(2)15(23-20)8-14-11(3)17(19)22-16(14)6-9/h5,13-16,20H,2-3,6-8H2,1,4H3/b9-5+/t13-,14+,15-,16-/m0/s1
InChIKeyKHZGECWSUYCPIT-DDCIVNAJSA-N
MW322.36 g/mol
LogP2.56
Rot. Bonds2

About [(3aR,5S,8R,9E,11aS)-5-hydroperoxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-8-yl] acetate

[(3aR,5S,8R,9E,11aS)-5-hydroperoxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-8-yl] acetate (PubChem CID 162643088) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is [(3aR,5S,8R,9E,11aS)-5-hydroperoxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-8-yl] acetate.

Molecular Properties

Compound Name[(3aR,5S,8R,9E,11aS)-5-hydroperoxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-8-yl] acetate
PubChem CID162643088
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Name[(3aR,5S,8R,9E,11aS)-5-hydroperoxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-8-yl] acetate
SMILESC=C1C[C@@H](OC(C)=O)/C=C(\C)C[C@@H]2OC(=O)C(=C)[C@H]2C[C@@H]1OO
InChIInChI=1S/C17H22O6/c1-9-5-13(21-12(4)18)7-10(2)15(23-20)8-14-11(3)17(19)22-16(14)6-9/h5,13-16,20H,2-3,6-8H2,1,4H3/b9-5+/t13-,14+,15-,16-/m0/s1
InChIKeyKHZGECWSUYCPIT-DDCIVNAJSA-N
XLogP2.56
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.56
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5S,8R,9E,11aS)-5-hydroperoxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-8-yl] acetate?
The IUPAC name of [(3aR,5S,8R,9E,11aS)-5-hydroperoxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-8-yl] acetate (CID 162643088) is [(3aR,5S,8R,9E,11aS)-5-hydroperoxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-8-yl] acetate.
What is the SMILES notation for [(3aR,5S,8R,9E,11aS)-5-hydroperoxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-8-yl] acetate?
The canonical SMILES for [(3aR,5S,8R,9E,11aS)-5-hydroperoxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-8-yl] acetate is C=C1C[C@@H](OC(C)=O)/C=C(\C)C[C@@H]2OC(=O)C(=C)[C@H]2C[C@@H]1OO.
What is the InChIKey of [(3aR,5S,8R,9E,11aS)-5-hydroperoxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-8-yl] acetate?
The InChIKey is KHZGECWSUYCPIT-DDCIVNAJSA-N. The full InChI is InChI=1S/C17H22O6/c1-9-5-13(21-12(4)18)7-10(2)15(23-20)8-14-11(3)17(19)22-16(14)6-9/h5,13-16,20H,2-3,6-8H2,1,4H3/b9-5+/t13-,14+,15-,16-/m0/s1.
What are the key properties of [(3aR,5S,8R,9E,11aS)-5-hydroperoxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-8-yl] acetate?
[(3aR,5S,8R,9E,11aS)-5-hydroperoxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-8-yl] acetate has a molecular weight of 322.36 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5S,8R,9E,11aS)-5-hydroperoxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-8-yl] acetate is sourced from PubChem (CID 162643088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).