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

C19H24O7 — CID 44627707

IUPAC[(5Z,7S,9R,10E,11aR)-9-acetyloxy-7-hydroxy-6,10-dimethyl-2-oxo-7,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate
SMILESCC(=O)OCC1=C2C/C=C(/C)[C@@H](O)C[C@@H](OC(C)=O)/C(C)=C\[C@H]2OC1=O
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/h5,7,16-18,22H,6,8-9H2,1-4H3/b10-5-,11-7-/t16-,17+,18+/m0/s1
InChIKeyWZJIWOREWCFPIJ-JHLZYJBHSA-N
MW364.39 g/mol
LogP1.75
Rot. Bonds3

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

[(5Z,7S,9R,10E,11aR)-9-acetyloxy-7-hydroxy-6,10-dimethyl-2-oxo-7,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate (PubChem CID 44627707) has the molecular formula C19H24O7 and a molecular weight of 364.39 g/mol. Its IUPAC name is [(5Z,7S,9R,10E,11aR)-9-acetyloxy-7-hydroxy-6,10-dimethyl-2-oxo-7,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate.

Molecular Properties

Compound Name[(5Z,7S,9R,10E,11aR)-9-acetyloxy-7-hydroxy-6,10-dimethyl-2-oxo-7,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate
PubChem CID44627707
Molecular FormulaC19H24O7
Molecular Weight364.39 g/mol
Exact Mass364.15
IUPAC Name[(5Z,7S,9R,10E,11aR)-9-acetyloxy-7-hydroxy-6,10-dimethyl-2-oxo-7,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate
SMILESCC(=O)OCC1=C2C/C=C(/C)[C@@H](O)C[C@@H](OC(C)=O)/C(C)=C\[C@H]2OC1=O
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/h5,7,16-18,22H,6,8-9H2,1-4H3/b10-5-,11-7-/t16-,17+,18+/m0/s1
InChIKeyWZJIWOREWCFPIJ-JHLZYJBHSA-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 [(5Z,7S,9R,10E,11aR)-9-acetyloxy-7-hydroxy-6,10-dimethyl-2-oxo-7,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate with MolForge

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Related Compounds

Hippolide E
CID 53355992
13-Acetoxy 3beta-tigloyl-germacra-1(10)E,4E,7(11)-trien-12,6alpha-olide
CID 643636
[(9R,10E,11aS)-3-(hydroxymethyl)-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] acetate
CID 13895746
(6E,11S,14E,15aS)-11-hydroxy-3,6,14-trimethyl-10-methylidene-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-2-one
CID 21725062
[(3S,8R,9E,12R)-5-(hydroxymethyl)-10-methyl-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),4,9-trien-3-yl] (Z)-2-methylbut-2-enoate
CID 155978958
[(3S,8R,9E,12R)-3-hydroxy-10-methyl-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),4,9-trien-5-yl]methyl 2-methylprop-2-enoate
CID 162662926
[(3S,8R,9E,12R)-5-(hydroxymethyl)-10-methyl-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),4,9-trien-3-yl] (E)-2-methylbut-2-enoate
CID 162670311
[(4S,6Z,9E,11R,11aR)-3-(acetyloxymethyl)-11-hydroxy-6,10-dimethyl-2,8-dioxo-4,5,11,11a-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
CID 145960737
(6E,11R,14E,15aS)-11-hydroxy-3,6,14-trimethyl-10-methylidene-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-2-one
CID 10425917
[(9S,10E,11aR)-3-(hydroxymethyl)-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] acetate
CID 13895747
[(7S,9S,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 13895749
[(7S,9S,10E,11aR)-7-hydroxy-3-(hydroxymethyl)-10-methyl-6-methylidene-2-oxo-4,5,7,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate
CID 14021314

Frequently Asked Questions

What is the IUPAC name of [(5Z,7S,9R,10E,11aR)-9-acetyloxy-7-hydroxy-6,10-dimethyl-2-oxo-7,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate?
The IUPAC name of [(5Z,7S,9R,10E,11aR)-9-acetyloxy-7-hydroxy-6,10-dimethyl-2-oxo-7,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate (CID 44627707) is [(5Z,7S,9R,10E,11aR)-9-acetyloxy-7-hydroxy-6,10-dimethyl-2-oxo-7,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate.
What is the SMILES notation for [(5Z,7S,9R,10E,11aR)-9-acetyloxy-7-hydroxy-6,10-dimethyl-2-oxo-7,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate?
The canonical SMILES for [(5Z,7S,9R,10E,11aR)-9-acetyloxy-7-hydroxy-6,10-dimethyl-2-oxo-7,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate is CC(=O)OCC1=C2C/C=C(/C)[C@@H](O)C[C@@H](OC(C)=O)/C(C)=C\[C@H]2OC1=O.
What is the InChIKey of [(5Z,7S,9R,10E,11aR)-9-acetyloxy-7-hydroxy-6,10-dimethyl-2-oxo-7,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate?
The InChIKey is WZJIWOREWCFPIJ-JHLZYJBHSA-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/h5,7,16-18,22H,6,8-9H2,1-4H3/b10-5-,11-7-/t16-,17+,18+/m0/s1.
What are the key properties of [(5Z,7S,9R,10E,11aR)-9-acetyloxy-7-hydroxy-6,10-dimethyl-2-oxo-7,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate?
[(5Z,7S,9R,10E,11aR)-9-acetyloxy-7-hydroxy-6,10-dimethyl-2-oxo-7,8,9,11a-tetrahydro-4H-cyclodeca[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 [(5Z,7S,9R,10E,11aR)-9-acetyloxy-7-hydroxy-6,10-dimethyl-2-oxo-7,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate is sourced from PubChem (CID 44627707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).