[(1S)-1-[(1R,5S,8S,9R)-8-hydroxy-5,9-dimethyl-3,12-dioxo-4,11-dioxatricyclo[6.5.0.01,5]tridecan-9-yl]ethyl] acetate

C17H24O7 — CID 25243170

IUPAC[(1S)-1-[(1R,5S,8S,9R)-8-hydroxy-5,9-dimethyl-3,12-dioxo-4,11-dioxatricyclo[6.5.0.01,5]tridecan-9-yl]ethyl] acetate
SMILESCC(=O)O[C@@H](C)[C@@]1(C)COC(=O)C[C@]23CC(=O)O[C@@]2(C)CC[C@@]31O
InChIInChI=1S/C17H24O7/c1-10(23-11(2)18)14(3)9-22-12(19)7-16-8-13(20)24-15(16,4)5-6-17(14,16)21/h10,21H,5-9H2,1-4H3/t10-,14+,15-,16-,17-/m0/s1
InChIKeyOPHFJACTFYATET-XSBNRXJRSA-N
MW340.37 g/mol
LogP1.11
Rot. Bonds2

About [(1S)-1-[(1R,5S,8S,9R)-8-hydroxy-5,9-dimethyl-3,12-dioxo-4,11-dioxatricyclo[6.5.0.01,5]tridecan-9-yl]ethyl] acetate

[(1S)-1-[(1R,5S,8S,9R)-8-hydroxy-5,9-dimethyl-3,12-dioxo-4,11-dioxatricyclo[6.5.0.01,5]tridecan-9-yl]ethyl] acetate (PubChem CID 25243170) has the molecular formula C17H24O7 and a molecular weight of 340.37 g/mol. Its IUPAC name is [(1S)-1-[(1R,5S,8S,9R)-8-hydroxy-5,9-dimethyl-3,12-dioxo-4,11-dioxatricyclo[6.5.0.01,5]tridecan-9-yl]ethyl] acetate.

Molecular Properties

Compound Name[(1S)-1-[(1R,5S,8S,9R)-8-hydroxy-5,9-dimethyl-3,12-dioxo-4,11-dioxatricyclo[6.5.0.01,5]tridecan-9-yl]ethyl] acetate
PubChem CID25243170
Molecular FormulaC17H24O7
Molecular Weight340.37 g/mol
Exact Mass340.15
IUPAC Name[(1S)-1-[(1R,5S,8S,9R)-8-hydroxy-5,9-dimethyl-3,12-dioxo-4,11-dioxatricyclo[6.5.0.01,5]tridecan-9-yl]ethyl] acetate
SMILESCC(=O)O[C@@H](C)[C@@]1(C)COC(=O)C[C@]23CC(=O)O[C@@]2(C)CC[C@@]31O
InChIInChI=1S/C17H24O7/c1-10(23-11(2)18)14(3)9-22-12(19)7-16-8-13(20)24-15(16,4)5-6-17(14,16)21/h10,21H,5-9H2,1-4H3/t10-,14+,15-,16-,17-/m0/s1
InChIKeyOPHFJACTFYATET-XSBNRXJRSA-N
XLogP1.11
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S)-1-[(1R,5S,8S,9R)-8-hydroxy-5,9-dimethyl-3,12-dioxo-4,11-dioxatricyclo[6.5.0.01,5]tridecan-9-yl]ethyl] acetate with MolForge

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Related Compounds

(3S,3aR,4S,6R,6aR,9R,9aS,9bS)-4,9-dihydroxy-6-methoxy-3,6,9-trimethyl-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
CID 76311764
[(1S,3aR,5R,5aS,6S,8R,8aS,9S,9aS)-8,9-dihydroxy-1,5,8a-trimethyl-2-oxo-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-6-yl] acetate
CID 10314291
(3S,3aS,6R,6aR,9S,9aR,9bR)-6,9-dihydroxy-9a-(hydroxymethyl)-3,6-dimethyl-3a,4,5,6a,7,8,9,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
CID 14137524
(1R,5S,8S,9R)-8-hydroxy-9-[(1S)-1-hydroxyethyl]-5,9-dimethyl-4,11-dioxatricyclo[6.5.0.01,5]tridecane-3,12-dione
CID 25243003
(1R,5S,8R,9S)-9-acetyl-8-hydroxy-5,9-dimethyl-4,11-dioxatricyclo[6.5.0.01,5]tridecane-3,12-dione
CID 25243171
Pestalotiolactone A
CID 132496982
[(1R,5S,8S,9R,10S)-8-hydroxy-5,9,10-trimethyl-3,12-dioxo-4,11-dioxatricyclo[6.5.0.01,5]tridecan-9-yl]methyl acetate
CID 25242811
Pestalotiolactone D
CID 146683067
5,8-dihydroxy-1,5,8-trimethyl-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one
CID 162847974
(1S,3aR,5S,5aR,8R,8aR,9aR)-5,8-dihydroxy-1,5,8-trimethyl-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one
CID 162847976
(1S,3aR,5R,5aR,8R,8aR,9aR)-5,8-dihydroxy-1,5,8-trimethyl-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one
CID 162847977
[(1R,3aR,5R,5aS,6S,8R,8aS,9aR)-8-hydroxy-1,5,8a-trimethyl-2-oxo-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-6-yl] acetate
CID 163019049

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(1R,5S,8S,9R)-8-hydroxy-5,9-dimethyl-3,12-dioxo-4,11-dioxatricyclo[6.5.0.01,5]tridecan-9-yl]ethyl] acetate?
The IUPAC name of [(1S)-1-[(1R,5S,8S,9R)-8-hydroxy-5,9-dimethyl-3,12-dioxo-4,11-dioxatricyclo[6.5.0.01,5]tridecan-9-yl]ethyl] acetate (CID 25243170) is [(1S)-1-[(1R,5S,8S,9R)-8-hydroxy-5,9-dimethyl-3,12-dioxo-4,11-dioxatricyclo[6.5.0.01,5]tridecan-9-yl]ethyl] acetate.
What is the SMILES notation for [(1S)-1-[(1R,5S,8S,9R)-8-hydroxy-5,9-dimethyl-3,12-dioxo-4,11-dioxatricyclo[6.5.0.01,5]tridecan-9-yl]ethyl] acetate?
The canonical SMILES for [(1S)-1-[(1R,5S,8S,9R)-8-hydroxy-5,9-dimethyl-3,12-dioxo-4,11-dioxatricyclo[6.5.0.01,5]tridecan-9-yl]ethyl] acetate is CC(=O)O[C@@H](C)[C@@]1(C)COC(=O)C[C@]23CC(=O)O[C@@]2(C)CC[C@@]31O.
What is the InChIKey of [(1S)-1-[(1R,5S,8S,9R)-8-hydroxy-5,9-dimethyl-3,12-dioxo-4,11-dioxatricyclo[6.5.0.01,5]tridecan-9-yl]ethyl] acetate?
The InChIKey is OPHFJACTFYATET-XSBNRXJRSA-N. The full InChI is InChI=1S/C17H24O7/c1-10(23-11(2)18)14(3)9-22-12(19)7-16-8-13(20)24-15(16,4)5-6-17(14,16)21/h10,21H,5-9H2,1-4H3/t10-,14+,15-,16-,17-/m0/s1.
What are the key properties of [(1S)-1-[(1R,5S,8S,9R)-8-hydroxy-5,9-dimethyl-3,12-dioxo-4,11-dioxatricyclo[6.5.0.01,5]tridecan-9-yl]ethyl] acetate?
[(1S)-1-[(1R,5S,8S,9R)-8-hydroxy-5,9-dimethyl-3,12-dioxo-4,11-dioxatricyclo[6.5.0.01,5]tridecan-9-yl]ethyl] acetate has a molecular weight of 340.37 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(1R,5S,8S,9R)-8-hydroxy-5,9-dimethyl-3,12-dioxo-4,11-dioxatricyclo[6.5.0.01,5]tridecan-9-yl]ethyl] acetate is sourced from PubChem (CID 25243170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).