[(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] acetate

C19H20O5 — CID 129183468

IUPAC[(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] acetate
SMILESCC(=O)OC1=CC[C@@]2(O)[C@@H]3CCC[C@@]24c2c(ccc(O)c2O[C@@H]14)C3
InChIInChI=1S/C19H20O5/c1-10(20)23-14-6-8-19(22)12-3-2-7-18(19)15-11(9-12)4-5-13(21)16(15)24-17(14)18/h4-6,12,17,21-22H,2-3,7-9H2,1H3/t12-,17+,18+,19-/m1/s1
InChIKeyOPLKVJKQVAUEPS-NVAWSTJUSA-N
MW328.36 g/mol
LogP2.33
Rot. Bonds1

About [(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] acetate

[(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] acetate (PubChem CID 129183468) has the molecular formula C19H20O5 and a molecular weight of 328.36 g/mol. Its IUPAC name is [(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] acetate.

Molecular Properties

Compound Name[(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] acetate
PubChem CID129183468
Molecular FormulaC19H20O5
Molecular Weight328.36 g/mol
Exact Mass328.13
IUPAC Name[(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] acetate
SMILESCC(=O)OC1=CC[C@@]2(O)[C@@H]3CCC[C@@]24c2c(ccc(O)c2O[C@@H]14)C3
InChIInChI=1S/C19H20O5/c1-10(20)23-14-6-8-19(22)12-3-2-7-18(19)15-11(9-12)4-5-13(21)16(15)24-17(14)18/h4-6,12,17,21-22H,2-3,7-9H2,1H3/t12-,17+,18+,19-/m1/s1
InChIKeyOPLKVJKQVAUEPS-NVAWSTJUSA-N
XLogP2.33
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] acetate with MolForge

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Related Compounds

(3S)-3-acetyloxy-4-[[(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-4-oxobutanoic acid
CID 129211391
[(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2R)-2-hydroxy-2-phenylacetate
CID 129183801
(2R)-2-[(2S)-2-acetyloxy-4-[[(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-4-oxobutanoyl]oxybutanedioic acid
CID 129184884
(2S)-2-[(2R,3R)-2,3-diacetyloxy-4-[[(1R,5S,13S,17S)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-4-oxobutanoyl]oxybutanedioic acid
CID 129211217
[(2S)-1-[[(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-1-oxopropan-2-yl] (2S)-2-amino-4-methylpentanoate
CID 129184111
(2S)-2-amino-4-[(2S)-1-[[(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid
CID 129184277
(2S)-2-acetyloxy-4-[(1S)-2-[[(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid
CID 129211503
(2S)-2-acetyloxy-4-[(1S)-2-[[(1R,5S,13S,17S)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid
CID 129211502
(2R,3R)-4-[(1S)-2-[[(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-2-oxo-1-phenylethoxy]-2,3-dihydroxy-4-oxobutanoic acid
CID 129211763
[(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]propanoate
CID 129184802
[(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-[3-(4-methylpentanoylamino)propanoyloxy]propanoate
CID 129184880
(2R,3R)-2,3-dihydroxy-4-[[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-4-oxobutanoic acid
CID 129183756

Frequently Asked Questions

What is the IUPAC name of [(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] acetate?
The IUPAC name of [(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] acetate (CID 129183468) is [(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] acetate.
What is the SMILES notation for [(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] acetate?
The canonical SMILES for [(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] acetate is CC(=O)OC1=CC[C@@]2(O)[C@@H]3CCC[C@@]24c2c(ccc(O)c2O[C@@H]14)C3.
What is the InChIKey of [(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] acetate?
The InChIKey is OPLKVJKQVAUEPS-NVAWSTJUSA-N. The full InChI is InChI=1S/C19H20O5/c1-10(20)23-14-6-8-19(22)12-3-2-7-18(19)15-11(9-12)4-5-13(21)16(15)24-17(14)18/h4-6,12,17,21-22H,2-3,7-9H2,1H3/t12-,17+,18+,19-/m1/s1.
What are the key properties of [(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] acetate?
[(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] acetate has a molecular weight of 328.36 g/mol, XLogP of 2.33, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] acetate is sourced from PubChem (CID 129183468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).