[(7S,9R,10Z,11aR)-9-acetyloxy-7-hydroxy-10-methyl-6-methylidene-2-oxo-4,5,7,8,9,11a-hexahydrocyclodeca[b]furan-3-yl]methyl acetate

C19H24O7 — CID 162956888

IUPAC[(7S,9R,10Z,11aR)-9-acetyloxy-7-hydroxy-10-methyl-6-methylidene-2-oxo-4,5,7,8,9,11a-hexahydrocyclodeca[b]furan-3-yl]methyl acetate
SMILESC=C1CCC2=C(COC(C)=O)C(=O)O[C@@H]2/C=C(/C)[C@H](OC(C)=O)C[C@@H]1O
InChIInChI=1S/C19H24O7/c1-10-5-6-14-15(9-24-12(3)20)19(23)26-18(14)7-11(2)17(8-16(10)22)25-13(4)21/h7,16-18,22H,1,5-6,8-9H2,2-4H3/b11-7-/t16-,17+,18+/m0/s1
InChIKeyJQLIYZPDZGCDMT-HYGQEGMASA-N
MW364.39 g/mol
LogP1.75
Rot. Bonds3

About [(7S,9R,10Z,11aR)-9-acetyloxy-7-hydroxy-10-methyl-6-methylidene-2-oxo-4,5,7,8,9,11a-hexahydrocyclodeca[b]furan-3-yl]methyl acetate

[(7S,9R,10Z,11aR)-9-acetyloxy-7-hydroxy-10-methyl-6-methylidene-2-oxo-4,5,7,8,9,11a-hexahydrocyclodeca[b]furan-3-yl]methyl acetate (PubChem CID 162956888) has the molecular formula C19H24O7 and a molecular weight of 364.39 g/mol. Its IUPAC name is [(7S,9R,10Z,11aR)-9-acetyloxy-7-hydroxy-10-methyl-6-methylidene-2-oxo-4,5,7,8,9,11a-hexahydrocyclodeca[b]furan-3-yl]methyl acetate.

Molecular Properties

Compound Name[(7S,9R,10Z,11aR)-9-acetyloxy-7-hydroxy-10-methyl-6-methylidene-2-oxo-4,5,7,8,9,11a-hexahydrocyclodeca[b]furan-3-yl]methyl acetate
PubChem CID162956888
Molecular FormulaC19H24O7
Molecular Weight364.39 g/mol
Exact Mass364.15
IUPAC Name[(7S,9R,10Z,11aR)-9-acetyloxy-7-hydroxy-10-methyl-6-methylidene-2-oxo-4,5,7,8,9,11a-hexahydrocyclodeca[b]furan-3-yl]methyl acetate
SMILESC=C1CCC2=C(COC(C)=O)C(=O)O[C@@H]2/C=C(/C)[C@H](OC(C)=O)C[C@@H]1O
InChIInChI=1S/C19H24O7/c1-10-5-6-14-15(9-24-12(3)20)19(23)26-18(14)7-11(2)17(8-16(10)22)25-13(4)21/h7,16-18,22H,1,5-6,8-9H2,2-4H3/b11-7-/t16-,17+,18+/m0/s1
InChIKeyJQLIYZPDZGCDMT-HYGQEGMASA-N
XLogP1.75
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(7S,9R,10Z,11aR)-9-acetyloxy-7-hydroxy-10-methyl-6-methylidene-2-oxo-4,5,7,8,9,11a-hexahydrocyclodeca[b]furan-3-yl]methyl acetate with MolForge

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Related Compounds

[(7S,9S,10Z,11aR)-7-acetyloxy-3-(hydroxymethyl)-10-methyl-6-methylidene-2-oxo-4,5,7,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate
CID 163085906
[(7S,9R,10E,11aR)-7-acetyloxy-3-(hydroxymethyl)-10-methyl-6-methylidene-2-oxo-4,5,7,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate
CID 163085907
(9-acetyloxy-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl)methyl acetate
CID 163091523
[(9S,10E,11aS)-9-hydroxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate
CID 163011468
[(6Z,10Z)-3-(acetyloxymethyl)-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] (E)-2-methylbut-2-enoate
CID 22298494
[(6E,9S,11aR)-3-(acetyloxymethyl)-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] (E)-2-methylbut-2-enoate
CID 163193036
[(5Z,7S,9R,11aR)-7-hydroxy-3-(hydroxymethyl)-6,10-dimethyl-2-oxo-7,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] acetate
CID 163194481
[7-hydroxy-3-(hydroxymethyl)-6,10-dimethyl-2-oxo-7,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] acetate
CID 162921902
[(3aR,4R,5E,7S,9S,10E,11aR)-9-acetyloxy-7-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 131878049
[(3aR,4R,5Z,7S,9S,10Z,11aR)-9-acetyloxy-7-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate
CID 163007841
[(3aS,7R,10Z,11aR)-7-hydroxy-10-(hydroxymethyl)-3-methyl-6-methylidene-2-oxo-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-9-yl] acetate
CID 177483772
[(1R,2E,4R,11S,12S)-1-acetyloxy-7-(acetyloxymethyl)-2,11-dimethyl-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,7-dien-12-yl] (E)-2-methylbut-2-enoate
CID 163045998

Frequently Asked Questions

What is the IUPAC name of [(7S,9R,10Z,11aR)-9-acetyloxy-7-hydroxy-10-methyl-6-methylidene-2-oxo-4,5,7,8,9,11a-hexahydrocyclodeca[b]furan-3-yl]methyl acetate?
The IUPAC name of [(7S,9R,10Z,11aR)-9-acetyloxy-7-hydroxy-10-methyl-6-methylidene-2-oxo-4,5,7,8,9,11a-hexahydrocyclodeca[b]furan-3-yl]methyl acetate (CID 162956888) is [(7S,9R,10Z,11aR)-9-acetyloxy-7-hydroxy-10-methyl-6-methylidene-2-oxo-4,5,7,8,9,11a-hexahydrocyclodeca[b]furan-3-yl]methyl acetate.
What is the SMILES notation for [(7S,9R,10Z,11aR)-9-acetyloxy-7-hydroxy-10-methyl-6-methylidene-2-oxo-4,5,7,8,9,11a-hexahydrocyclodeca[b]furan-3-yl]methyl acetate?
The canonical SMILES for [(7S,9R,10Z,11aR)-9-acetyloxy-7-hydroxy-10-methyl-6-methylidene-2-oxo-4,5,7,8,9,11a-hexahydrocyclodeca[b]furan-3-yl]methyl acetate is C=C1CCC2=C(COC(C)=O)C(=O)O[C@@H]2/C=C(/C)[C@H](OC(C)=O)C[C@@H]1O.
What is the InChIKey of [(7S,9R,10Z,11aR)-9-acetyloxy-7-hydroxy-10-methyl-6-methylidene-2-oxo-4,5,7,8,9,11a-hexahydrocyclodeca[b]furan-3-yl]methyl acetate?
The InChIKey is JQLIYZPDZGCDMT-HYGQEGMASA-N. The full InChI is InChI=1S/C19H24O7/c1-10-5-6-14-15(9-24-12(3)20)19(23)26-18(14)7-11(2)17(8-16(10)22)25-13(4)21/h7,16-18,22H,1,5-6,8-9H2,2-4H3/b11-7-/t16-,17+,18+/m0/s1.
What are the key properties of [(7S,9R,10Z,11aR)-9-acetyloxy-7-hydroxy-10-methyl-6-methylidene-2-oxo-4,5,7,8,9,11a-hexahydrocyclodeca[b]furan-3-yl]methyl acetate?
[(7S,9R,10Z,11aR)-9-acetyloxy-7-hydroxy-10-methyl-6-methylidene-2-oxo-4,5,7,8,9,11a-hexahydrocyclodeca[b]furan-3-yl]methyl acetate has a molecular weight of 364.39 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S,9R,10Z,11aR)-9-acetyloxy-7-hydroxy-10-methyl-6-methylidene-2-oxo-4,5,7,8,9,11a-hexahydrocyclodeca[b]furan-3-yl]methyl acetate is sourced from PubChem (CID 162956888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).