[(1S,8R,8aR)-8-(4-methoxyphenyl)-4-oxo-8,8a-dihydro-1H-isochromen-1-yl] acetate

C18H18O5 — CID 102292488

IUPAC[(1S,8R,8aR)-8-(4-methoxyphenyl)-4-oxo-8,8a-dihydro-1H-isochromen-1-yl] acetate
SMILESCOc1ccc([C@@H]2C=CC=C3C(=O)CO[C@@H](OC(C)=O)[C@@H]32)cc1
InChIInChI=1S/C18H18O5/c1-11(19)23-18-17-14(12-6-8-13(21-2)9-7-12)4-3-5-15(17)16(20)10-22-18/h3-9,14,17-18H,10H2,1-2H3/t14-,17+,18-/m0/s1
InChIKeyPTIJQBANQZCFRY-QGTPRVQTSA-N
MW314.34 g/mol
LogP2.38
Rot. Bonds3

About [(1S,8R,8aR)-8-(4-methoxyphenyl)-4-oxo-8,8a-dihydro-1H-isochromen-1-yl] acetate

[(1S,8R,8aR)-8-(4-methoxyphenyl)-4-oxo-8,8a-dihydro-1H-isochromen-1-yl] acetate (PubChem CID 102292488) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is [(1S,8R,8aR)-8-(4-methoxyphenyl)-4-oxo-8,8a-dihydro-1H-isochromen-1-yl] acetate.

Molecular Properties

Compound Name[(1S,8R,8aR)-8-(4-methoxyphenyl)-4-oxo-8,8a-dihydro-1H-isochromen-1-yl] acetate
PubChem CID102292488
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name[(1S,8R,8aR)-8-(4-methoxyphenyl)-4-oxo-8,8a-dihydro-1H-isochromen-1-yl] acetate
SMILESCOc1ccc([C@@H]2C=CC=C3C(=O)CO[C@@H](OC(C)=O)[C@@H]32)cc1
InChIInChI=1S/C18H18O5/c1-11(19)23-18-17-14(12-6-8-13(21-2)9-7-12)4-3-5-15(17)16(20)10-22-18/h3-9,14,17-18H,10H2,1-2H3/t14-,17+,18-/m0/s1
InChIKeyPTIJQBANQZCFRY-QGTPRVQTSA-N
XLogP2.38
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1S,8R,8aR)-8-(4-methoxyphenyl)-4-oxo-8,8a-dihydro-1H-isochromen-1-yl] acetate with MolForge

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Related Compounds

[(3R,4S,5S,6S)-4,5-diacetyloxy-6-(4-methoxyphenyl)oxan-3-yl] acetate
CID 169100342
[(2S,3R,4S)-2-acetyloxy-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl] acetate
CID 23244298
1-[(2S,4S)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]ethanone
CID 11031862
2-(4-methoxyphenyl)-5-methylidene-1,3-dioxane
CID 18704700
2-(4-methoxyphenyl)-1,3-dioxan-5-ol
CID 13478629
[4-formyloxy-5-(4-methoxyphenoxy)oxolan-3-yl] acetate
CID 143849703
(2R,4R,5R)-5-hydroxy-2-(4-methoxyphenyl)-1,3-dioxane-4-carbaldehyde
CID 132574699
[(2R,3S,6R)-3-acetyloxy-6-(4-methoxyphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11404409
(2S,4R,5R)-4-[(2R,4R,5R)-5-hydroxy-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-2-(4-methoxyphenyl)-1,3-dioxan-5-ol
CID 86310159
5-(4-methoxyphenyl)-2-propan-2-ylideneoxolan-3-one
CID 23250319
[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl] acetate
CID 149251667
3a-acetyl-3-(4-methoxyphenyl)-3,6-dihydro-1H-furo[3,4-c]pyran-4-one
CID 71572067

Frequently Asked Questions

What is the IUPAC name of [(1S,8R,8aR)-8-(4-methoxyphenyl)-4-oxo-8,8a-dihydro-1H-isochromen-1-yl] acetate?
The IUPAC name of [(1S,8R,8aR)-8-(4-methoxyphenyl)-4-oxo-8,8a-dihydro-1H-isochromen-1-yl] acetate (CID 102292488) is [(1S,8R,8aR)-8-(4-methoxyphenyl)-4-oxo-8,8a-dihydro-1H-isochromen-1-yl] acetate.
What is the SMILES notation for [(1S,8R,8aR)-8-(4-methoxyphenyl)-4-oxo-8,8a-dihydro-1H-isochromen-1-yl] acetate?
The canonical SMILES for [(1S,8R,8aR)-8-(4-methoxyphenyl)-4-oxo-8,8a-dihydro-1H-isochromen-1-yl] acetate is COc1ccc([C@@H]2C=CC=C3C(=O)CO[C@@H](OC(C)=O)[C@@H]32)cc1.
What is the InChIKey of [(1S,8R,8aR)-8-(4-methoxyphenyl)-4-oxo-8,8a-dihydro-1H-isochromen-1-yl] acetate?
The InChIKey is PTIJQBANQZCFRY-QGTPRVQTSA-N. The full InChI is InChI=1S/C18H18O5/c1-11(19)23-18-17-14(12-6-8-13(21-2)9-7-12)4-3-5-15(17)16(20)10-22-18/h3-9,14,17-18H,10H2,1-2H3/t14-,17+,18-/m0/s1.
What are the key properties of [(1S,8R,8aR)-8-(4-methoxyphenyl)-4-oxo-8,8a-dihydro-1H-isochromen-1-yl] acetate?
[(1S,8R,8aR)-8-(4-methoxyphenyl)-4-oxo-8,8a-dihydro-1H-isochromen-1-yl] acetate has a molecular weight of 314.34 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,8R,8aR)-8-(4-methoxyphenyl)-4-oxo-8,8a-dihydro-1H-isochromen-1-yl] acetate is sourced from PubChem (CID 102292488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).