[(6R,7S)-6-acetyloxy-7-(2-acetyloxypropan-2-yl)-4-(methoxymethyl)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methyl acetate

C22H28O8 — CID 162820246

IUPAC[(6R,7S)-6-acetyloxy-7-(2-acetyloxypropan-2-yl)-4-(methoxymethyl)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methyl acetate
SMILESCOCc1ccc(COC(C)=O)c2c1C(=O)[C@H](OC(C)=O)[C@@H](C(C)(C)OC(C)=O)C2
InChIInChI=1S/C22H28O8/c1-12(23)28-11-15-7-8-16(10-27-6)19-17(15)9-18(22(4,5)30-14(3)25)21(20(19)26)29-13(2)24/h7-8,18,21H,9-11H2,1-6H3/t18-,21+/m0/s1
InChIKeyFJOPARPZJSUZSY-GHTZIAJQSA-N
MW420.46 g/mol
LogP2.52
Rot. Bonds7

About [(6R,7S)-6-acetyloxy-7-(2-acetyloxypropan-2-yl)-4-(methoxymethyl)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methyl acetate

[(6R,7S)-6-acetyloxy-7-(2-acetyloxypropan-2-yl)-4-(methoxymethyl)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methyl acetate (PubChem CID 162820246) has the molecular formula C22H28O8 and a molecular weight of 420.46 g/mol. Its IUPAC name is [(6R,7S)-6-acetyloxy-7-(2-acetyloxypropan-2-yl)-4-(methoxymethyl)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methyl acetate.

Molecular Properties

Compound Name[(6R,7S)-6-acetyloxy-7-(2-acetyloxypropan-2-yl)-4-(methoxymethyl)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methyl acetate
PubChem CID162820246
Molecular FormulaC22H28O8
Molecular Weight420.46 g/mol
Exact Mass420.18
IUPAC Name[(6R,7S)-6-acetyloxy-7-(2-acetyloxypropan-2-yl)-4-(methoxymethyl)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methyl acetate
SMILESCOCc1ccc(COC(C)=O)c2c1C(=O)[C@H](OC(C)=O)[C@@H](C(C)(C)OC(C)=O)C2
InChIInChI=1S/C22H28O8/c1-12(23)28-11-15-7-8-16(10-27-6)19-17(15)9-18(22(4,5)30-14(3)25)21(20(19)26)29-13(2)24/h7-8,18,21H,9-11H2,1-6H3/t18-,21+/m0/s1
InChIKeyFJOPARPZJSUZSY-GHTZIAJQSA-N
XLogP2.52
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(6R,7S)-6-acetyloxy-7-(2-acetyloxypropan-2-yl)-4-(methoxymethyl)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methyl acetate?
The IUPAC name of [(6R,7S)-6-acetyloxy-7-(2-acetyloxypropan-2-yl)-4-(methoxymethyl)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methyl acetate (CID 162820246) is [(6R,7S)-6-acetyloxy-7-(2-acetyloxypropan-2-yl)-4-(methoxymethyl)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methyl acetate.
What is the SMILES notation for [(6R,7S)-6-acetyloxy-7-(2-acetyloxypropan-2-yl)-4-(methoxymethyl)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methyl acetate?
The canonical SMILES for [(6R,7S)-6-acetyloxy-7-(2-acetyloxypropan-2-yl)-4-(methoxymethyl)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methyl acetate is COCc1ccc(COC(C)=O)c2c1C(=O)[C@H](OC(C)=O)[C@@H](C(C)(C)OC(C)=O)C2.
What is the InChIKey of [(6R,7S)-6-acetyloxy-7-(2-acetyloxypropan-2-yl)-4-(methoxymethyl)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methyl acetate?
The InChIKey is FJOPARPZJSUZSY-GHTZIAJQSA-N. The full InChI is InChI=1S/C22H28O8/c1-12(23)28-11-15-7-8-16(10-27-6)19-17(15)9-18(22(4,5)30-14(3)25)21(20(19)26)29-13(2)24/h7-8,18,21H,9-11H2,1-6H3/t18-,21+/m0/s1.
What are the key properties of [(6R,7S)-6-acetyloxy-7-(2-acetyloxypropan-2-yl)-4-(methoxymethyl)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methyl acetate?
[(6R,7S)-6-acetyloxy-7-(2-acetyloxypropan-2-yl)-4-(methoxymethyl)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methyl acetate has a molecular weight of 420.46 g/mol, XLogP of 2.52, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,7S)-6-acetyloxy-7-(2-acetyloxypropan-2-yl)-4-(methoxymethyl)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methyl acetate is sourced from PubChem (CID 162820246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).