[(5S,6S,7R,8S)-8-acetyloxy-6,7-dihydroxy-4-oxo-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-5-yl] acetate

C21H22O8 — CID 23258668

IUPAC[(5S,6S,7R,8S)-8-acetyloxy-6,7-dihydroxy-4-oxo-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-5-yl] acetate
SMILESCC(=O)O[C@@H]1c2oc(CCc3ccccc3)cc(=O)c2[C@H](OC(C)=O)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H22O8/c1-11(22)27-19-16-15(24)10-14(9-8-13-6-4-3-5-7-13)29-20(16)21(28-12(2)23)18(26)17(19)25/h3-7,10,17-19,21,25-26H,8-9H2,1-2H3/t17-,18+,19-,21-/m0/s1
InChIKeyOZOLNPLWQBSPJK-JTJHWIPRSA-N
MW402.40 g/mol
LogP1.37
Rot. Bonds5

About [(5S,6S,7R,8S)-8-acetyloxy-6,7-dihydroxy-4-oxo-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-5-yl] acetate

[(5S,6S,7R,8S)-8-acetyloxy-6,7-dihydroxy-4-oxo-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-5-yl] acetate (PubChem CID 23258668) has the molecular formula C21H22O8 and a molecular weight of 402.40 g/mol. Its IUPAC name is [(5S,6S,7R,8S)-8-acetyloxy-6,7-dihydroxy-4-oxo-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-5-yl] acetate.

Molecular Properties

Compound Name[(5S,6S,7R,8S)-8-acetyloxy-6,7-dihydroxy-4-oxo-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-5-yl] acetate
PubChem CID23258668
Molecular FormulaC21H22O8
Molecular Weight402.40 g/mol
Exact Mass402.13
IUPAC Name[(5S,6S,7R,8S)-8-acetyloxy-6,7-dihydroxy-4-oxo-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-5-yl] acetate
SMILESCC(=O)O[C@@H]1c2oc(CCc3ccccc3)cc(=O)c2[C@H](OC(C)=O)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H22O8/c1-11(22)27-19-16-15(24)10-14(9-8-13-6-4-3-5-7-13)29-20(16)21(28-12(2)23)18(26)17(19)25/h3-7,10,17-19,21,25-26H,8-9H2,1-2H3/t17-,18+,19-,21-/m0/s1
InChIKeyOZOLNPLWQBSPJK-JTJHWIPRSA-N
XLogP1.37
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(5S,6S,7R,8S)-8-acetyloxy-6,7-dihydroxy-4-oxo-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-5-yl] acetate with MolForge

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Related Compounds

7-hydroxy-2-(2-phenylethyl)-6-[[(6S,7R)-6,7,8-trihydroxy-4-oxo-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-5-yl]oxy]chromen-4-one
CID 5320527
5,6,7-trihydroxy-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-4-one
CID 163002401
(5R,6S,7R)-5,6-dihydroxy-7-(hydroxymethyl)-2-(2-phenylethyl)-6,7-dihydro-5H-pyrano[2,3-b]pyran-4-one
CID 154572705
(3S,10S,11S,12S)-10,11-dihydroxy-7,18-bis(2-phenylethyl)-2,8,13,17-tetraoxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),4(9),6,15,18,21-hexaene-5,20-dione
CID 162894270
7-hydroxy-2-(2-phenylethyl)chromen-4-one
CID 10890802
2,3-dihydroxy-5-[2-[2-(hydroxymethoxy)phenyl]ethyl]-1a,2,3,7b-tetrahydrooxireno[2,3-f]chromen-7-one
CID 170565098
4-hydroxy-6-(2-phenylethyl)-3-(2-phenylethylsulfanyl)pyran-2-one
CID 70071089
[(1S,2R,3R,4S,5R,6S)-3-hydroxy-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] acetate
CID 10674783
[(2R,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate
CID 100921480
2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-4-one
CID 102530191
[(2S,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate
CID 100921481
[(2S,3S)-3-hydroxy-2-[(Z)-1-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl] acetate
CID 140517335

Frequently Asked Questions

What is the IUPAC name of [(5S,6S,7R,8S)-8-acetyloxy-6,7-dihydroxy-4-oxo-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-5-yl] acetate?
The IUPAC name of [(5S,6S,7R,8S)-8-acetyloxy-6,7-dihydroxy-4-oxo-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-5-yl] acetate (CID 23258668) is [(5S,6S,7R,8S)-8-acetyloxy-6,7-dihydroxy-4-oxo-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-5-yl] acetate.
What is the SMILES notation for [(5S,6S,7R,8S)-8-acetyloxy-6,7-dihydroxy-4-oxo-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-5-yl] acetate?
The canonical SMILES for [(5S,6S,7R,8S)-8-acetyloxy-6,7-dihydroxy-4-oxo-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-5-yl] acetate is CC(=O)O[C@@H]1c2oc(CCc3ccccc3)cc(=O)c2[C@H](OC(C)=O)[C@@H](O)[C@H]1O.
What is the InChIKey of [(5S,6S,7R,8S)-8-acetyloxy-6,7-dihydroxy-4-oxo-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-5-yl] acetate?
The InChIKey is OZOLNPLWQBSPJK-JTJHWIPRSA-N. The full InChI is InChI=1S/C21H22O8/c1-11(22)27-19-16-15(24)10-14(9-8-13-6-4-3-5-7-13)29-20(16)21(28-12(2)23)18(26)17(19)25/h3-7,10,17-19,21,25-26H,8-9H2,1-2H3/t17-,18+,19-,21-/m0/s1.
What are the key properties of [(5S,6S,7R,8S)-8-acetyloxy-6,7-dihydroxy-4-oxo-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-5-yl] acetate?
[(5S,6S,7R,8S)-8-acetyloxy-6,7-dihydroxy-4-oxo-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-5-yl] acetate has a molecular weight of 402.40 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,6S,7R,8S)-8-acetyloxy-6,7-dihydroxy-4-oxo-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-5-yl] acetate is sourced from PubChem (CID 23258668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).