[4-[(3S,4S)-7-acetyloxy-4-hydroxy-8-methyl-3,4-dihydro-2H-chromen-3-yl]phenyl] acetate

C20H20O6 — CID 67268001

IUPAC[4-[(3S,4S)-7-acetyloxy-4-hydroxy-8-methyl-3,4-dihydro-2H-chromen-3-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc([C@H]2COc3c(ccc(OC(C)=O)c3C)[C@H]2O)cc1
InChIInChI=1S/C20H20O6/c1-11-18(26-13(3)22)9-8-16-19(23)17(10-24-20(11)16)14-4-6-15(7-5-14)25-12(2)21/h4-9,17,19,23H,10H2,1-3H3/t17-,19-/m1/s1
InChIKeyGSBGEARGKSAVIE-IEBWSBKVSA-N
MW356.37 g/mol
LogP3.06
Rot. Bonds3

About [4-[(3S,4S)-7-acetyloxy-4-hydroxy-8-methyl-3,4-dihydro-2H-chromen-3-yl]phenyl] acetate

[4-[(3S,4S)-7-acetyloxy-4-hydroxy-8-methyl-3,4-dihydro-2H-chromen-3-yl]phenyl] acetate (PubChem CID 67268001) has the molecular formula C20H20O6 and a molecular weight of 356.37 g/mol. Its IUPAC name is [4-[(3S,4S)-7-acetyloxy-4-hydroxy-8-methyl-3,4-dihydro-2H-chromen-3-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(3S,4S)-7-acetyloxy-4-hydroxy-8-methyl-3,4-dihydro-2H-chromen-3-yl]phenyl] acetate
PubChem CID67268001
Molecular FormulaC20H20O6
Molecular Weight356.37 g/mol
Exact Mass356.13
IUPAC Name[4-[(3S,4S)-7-acetyloxy-4-hydroxy-8-methyl-3,4-dihydro-2H-chromen-3-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc([C@H]2COc3c(ccc(OC(C)=O)c3C)[C@H]2O)cc1
InChIInChI=1S/C20H20O6/c1-11-18(26-13(3)22)9-8-16-19(23)17(10-24-20(11)16)14-4-6-15(7-5-14)25-12(2)21/h4-9,17,19,23H,10H2,1-3H3/t17-,19-/m1/s1
InChIKeyGSBGEARGKSAVIE-IEBWSBKVSA-N
XLogP3.06
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(3S,4S)-7-acetyloxy-4-hydroxy-8-methyl-3,4-dihydro-2H-chromen-3-yl]phenyl] acetate?
The IUPAC name of [4-[(3S,4S)-7-acetyloxy-4-hydroxy-8-methyl-3,4-dihydro-2H-chromen-3-yl]phenyl] acetate (CID 67268001) is [4-[(3S,4S)-7-acetyloxy-4-hydroxy-8-methyl-3,4-dihydro-2H-chromen-3-yl]phenyl] acetate.
What is the SMILES notation for [4-[(3S,4S)-7-acetyloxy-4-hydroxy-8-methyl-3,4-dihydro-2H-chromen-3-yl]phenyl] acetate?
The canonical SMILES for [4-[(3S,4S)-7-acetyloxy-4-hydroxy-8-methyl-3,4-dihydro-2H-chromen-3-yl]phenyl] acetate is CC(=O)Oc1ccc([C@H]2COc3c(ccc(OC(C)=O)c3C)[C@H]2O)cc1.
What is the InChIKey of [4-[(3S,4S)-7-acetyloxy-4-hydroxy-8-methyl-3,4-dihydro-2H-chromen-3-yl]phenyl] acetate?
The InChIKey is GSBGEARGKSAVIE-IEBWSBKVSA-N. The full InChI is InChI=1S/C20H20O6/c1-11-18(26-13(3)22)9-8-16-19(23)17(10-24-20(11)16)14-4-6-15(7-5-14)25-12(2)21/h4-9,17,19,23H,10H2,1-3H3/t17-,19-/m1/s1.
What are the key properties of [4-[(3S,4S)-7-acetyloxy-4-hydroxy-8-methyl-3,4-dihydro-2H-chromen-3-yl]phenyl] acetate?
[4-[(3S,4S)-7-acetyloxy-4-hydroxy-8-methyl-3,4-dihydro-2H-chromen-3-yl]phenyl] acetate has a molecular weight of 356.37 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S,4S)-7-acetyloxy-4-hydroxy-8-methyl-3,4-dihydro-2H-chromen-3-yl]phenyl] acetate is sourced from PubChem (CID 67268001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).