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

C21H22O7 — CID 67266738

IUPAC[(3R,4S)-3-(4-acetyloxy-3-methoxyphenyl)-4-hydroxy-8-methyl-3,4-dihydro-2H-chromen-7-yl] acetate
SMILESCOc1cc([C@@H]2COc3c(ccc(OC(C)=O)c3C)[C@H]2O)ccc1OC(C)=O
InChIInChI=1S/C21H22O7/c1-11-17(27-12(2)22)8-6-15-20(24)16(10-26-21(11)15)14-5-7-18(28-13(3)23)19(9-14)25-4/h5-9,16,20,24H,10H2,1-4H3/t16-,20+/m0/s1
InChIKeySBKKUYILYDLPOU-OXJNMPFZSA-N
MW386.40 g/mol
LogP3.06
Rot. Bonds4

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

[(3R,4S)-3-(4-acetyloxy-3-methoxyphenyl)-4-hydroxy-8-methyl-3,4-dihydro-2H-chromen-7-yl] acetate (PubChem CID 67266738) has the molecular formula C21H22O7 and a molecular weight of 386.40 g/mol. Its IUPAC name is [(3R,4S)-3-(4-acetyloxy-3-methoxyphenyl)-4-hydroxy-8-methyl-3,4-dihydro-2H-chromen-7-yl] acetate.

Molecular Properties

Compound Name[(3R,4S)-3-(4-acetyloxy-3-methoxyphenyl)-4-hydroxy-8-methyl-3,4-dihydro-2H-chromen-7-yl] acetate
PubChem CID67266738
Molecular FormulaC21H22O7
Molecular Weight386.40 g/mol
Exact Mass386.14
IUPAC Name[(3R,4S)-3-(4-acetyloxy-3-methoxyphenyl)-4-hydroxy-8-methyl-3,4-dihydro-2H-chromen-7-yl] acetate
SMILESCOc1cc([C@@H]2COc3c(ccc(OC(C)=O)c3C)[C@H]2O)ccc1OC(C)=O
InChIInChI=1S/C21H22O7/c1-11-17(27-12(2)22)8-6-15-20(24)16(10-26-21(11)15)14-5-7-18(28-13(3)23)19(9-14)25-4/h5-9,16,20,24H,10H2,1-4H3/t16-,20+/m0/s1
InChIKeySBKKUYILYDLPOU-OXJNMPFZSA-N
XLogP3.06
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 [(3R,4S)-3-(4-acetyloxy-3-methoxyphenyl)-4-hydroxy-8-methyl-3,4-dihydro-2H-chromen-7-yl] acetate?
The IUPAC name of [(3R,4S)-3-(4-acetyloxy-3-methoxyphenyl)-4-hydroxy-8-methyl-3,4-dihydro-2H-chromen-7-yl] acetate (CID 67266738) is [(3R,4S)-3-(4-acetyloxy-3-methoxyphenyl)-4-hydroxy-8-methyl-3,4-dihydro-2H-chromen-7-yl] acetate.
What is the SMILES notation for [(3R,4S)-3-(4-acetyloxy-3-methoxyphenyl)-4-hydroxy-8-methyl-3,4-dihydro-2H-chromen-7-yl] acetate?
The canonical SMILES for [(3R,4S)-3-(4-acetyloxy-3-methoxyphenyl)-4-hydroxy-8-methyl-3,4-dihydro-2H-chromen-7-yl] acetate is COc1cc([C@@H]2COc3c(ccc(OC(C)=O)c3C)[C@H]2O)ccc1OC(C)=O.
What is the InChIKey of [(3R,4S)-3-(4-acetyloxy-3-methoxyphenyl)-4-hydroxy-8-methyl-3,4-dihydro-2H-chromen-7-yl] acetate?
The InChIKey is SBKKUYILYDLPOU-OXJNMPFZSA-N. The full InChI is InChI=1S/C21H22O7/c1-11-17(27-12(2)22)8-6-15-20(24)16(10-26-21(11)15)14-5-7-18(28-13(3)23)19(9-14)25-4/h5-9,16,20,24H,10H2,1-4H3/t16-,20+/m0/s1.
What are the key properties of [(3R,4S)-3-(4-acetyloxy-3-methoxyphenyl)-4-hydroxy-8-methyl-3,4-dihydro-2H-chromen-7-yl] acetate?
[(3R,4S)-3-(4-acetyloxy-3-methoxyphenyl)-4-hydroxy-8-methyl-3,4-dihydro-2H-chromen-7-yl] acetate has a molecular weight of 386.40 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-(4-acetyloxy-3-methoxyphenyl)-4-hydroxy-8-methyl-3,4-dihydro-2H-chromen-7-yl] acetate is sourced from PubChem (CID 67266738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).