[(1S,5R,13R,17S)-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] 2-acetyloxybenzoate

C26H24O6 — CID 126575068

IUPAC[(1S,5R,13R,17S)-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@H](CCC[C@]314)C2
InChIInChI=1S/C26H24O6/c1-14(27)30-20-7-3-2-6-17(20)25(29)31-21-11-8-16-13-15-5-4-12-26-18(15)9-10-19(28)24(26)32-23(21)22(16)26/h2-3,6-8,11,15,18,24H,4-5,9-10,12-13H2,1H3/t15-,18+,24+,26+/m1/s1
InChIKeyFHOSKQIEHJQRMC-GJZPJULQSA-N
MW432.47 g/mol
LogP4.17
Rot. Bonds3

About [(1S,5R,13R,17S)-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] 2-acetyloxybenzoate

[(1S,5R,13R,17S)-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] 2-acetyloxybenzoate (PubChem CID 126575068) has the molecular formula C26H24O6 and a molecular weight of 432.47 g/mol. Its IUPAC name is [(1S,5R,13R,17S)-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] 2-acetyloxybenzoate.

Molecular Properties

Compound Name[(1S,5R,13R,17S)-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] 2-acetyloxybenzoate
PubChem CID126575068
Molecular FormulaC26H24O6
Molecular Weight432.47 g/mol
Exact Mass432.16
IUPAC Name[(1S,5R,13R,17S)-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@H](CCC[C@]314)C2
InChIInChI=1S/C26H24O6/c1-14(27)30-20-7-3-2-6-17(20)25(29)31-21-11-8-16-13-15-5-4-12-26-18(15)9-10-19(28)24(26)32-23(21)22(16)26/h2-3,6-8,11,15,18,24H,4-5,9-10,12-13H2,1H3/t15-,18+,24+,26+/m1/s1
InChIKeyFHOSKQIEHJQRMC-GJZPJULQSA-N
XLogP4.17
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,5R,13R,17S)-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] 2-acetyloxybenzoate with MolForge

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Related Compounds

[10-(2-acetyloxybenzoyl)oxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] 2-acetyloxybenzoate
CID 146335587
(5R,13R)-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one
CID 134301591
[(1S,5R,13R,14S)-14-acetamido-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] acetate
CID 130178188
(1S,14R)-9-(hydroxymethyl)-7-oxapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-8,10,12(19)-trien-5-one
CID 118200186
(4S,4aS,7aS)-3-acetyl-9-methoxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 126538939
[(4R,7aR,12bS)-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] cyclobutanecarboxylate
CID 58112628
(4R,4aS,12bS)-9-methoxy-3,3-dimethyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
CID 50917445
[(4R,7aR,12bS)-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2-methylpropyl carbonate
CID 58112625
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;benzoic acid
CID 66863399
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 67076419
(4S,4aS,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 98457647
zinc bis((4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one)
CID 11671941

Frequently Asked Questions

What is the IUPAC name of [(1S,5R,13R,17S)-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] 2-acetyloxybenzoate?
The IUPAC name of [(1S,5R,13R,17S)-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] 2-acetyloxybenzoate (CID 126575068) is [(1S,5R,13R,17S)-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] 2-acetyloxybenzoate.
What is the SMILES notation for [(1S,5R,13R,17S)-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] 2-acetyloxybenzoate?
The canonical SMILES for [(1S,5R,13R,17S)-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] 2-acetyloxybenzoate is CC(=O)Oc1ccccc1C(=O)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@H](CCC[C@]314)C2.
What is the InChIKey of [(1S,5R,13R,17S)-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] 2-acetyloxybenzoate?
The InChIKey is FHOSKQIEHJQRMC-GJZPJULQSA-N. The full InChI is InChI=1S/C26H24O6/c1-14(27)30-20-7-3-2-6-17(20)25(29)31-21-11-8-16-13-15-5-4-12-26-18(15)9-10-19(28)24(26)32-23(21)22(16)26/h2-3,6-8,11,15,18,24H,4-5,9-10,12-13H2,1H3/t15-,18+,24+,26+/m1/s1.
What are the key properties of [(1S,5R,13R,17S)-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] 2-acetyloxybenzoate?
[(1S,5R,13R,17S)-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] 2-acetyloxybenzoate has a molecular weight of 432.47 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,13R,17S)-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] 2-acetyloxybenzoate is sourced from PubChem (CID 126575068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).