[(2R,3S)-3-(2-acetyloxypropan-2-yl)-8-(methoxymethyl)-5-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl] acetate

C20H26O6 — CID 162820358

IUPAC[(2R,3S)-3-(2-acetyloxypropan-2-yl)-8-(methoxymethyl)-5-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl] acetate
SMILESCOCc1ccc(C)c2c1C(=O)[C@H](OC(C)=O)[C@@H](C(C)(C)OC(C)=O)C2
InChIInChI=1S/C20H26O6/c1-11-7-8-14(10-24-6)17-15(11)9-16(20(4,5)26-13(3)22)19(18(17)23)25-12(2)21/h7-8,16,19H,9-10H2,1-6H3/t16-,19+/m0/s1
InChIKeyCIKRUAPTDKFNSL-QFBILLFUSA-N
MW362.42 g/mol
LogP2.77
Rot. Bonds5

About [(2R,3S)-3-(2-acetyloxypropan-2-yl)-8-(methoxymethyl)-5-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl] acetate

[(2R,3S)-3-(2-acetyloxypropan-2-yl)-8-(methoxymethyl)-5-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl] acetate (PubChem CID 162820358) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is [(2R,3S)-3-(2-acetyloxypropan-2-yl)-8-(methoxymethyl)-5-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3S)-3-(2-acetyloxypropan-2-yl)-8-(methoxymethyl)-5-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl] acetate
PubChem CID162820358
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name[(2R,3S)-3-(2-acetyloxypropan-2-yl)-8-(methoxymethyl)-5-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl] acetate
SMILESCOCc1ccc(C)c2c1C(=O)[C@H](OC(C)=O)[C@@H](C(C)(C)OC(C)=O)C2
InChIInChI=1S/C20H26O6/c1-11-7-8-14(10-24-6)17-15(11)9-16(20(4,5)26-13(3)22)19(18(17)23)25-12(2)21/h7-8,16,19H,9-10H2,1-6H3/t16-,19+/m0/s1
InChIKeyCIKRUAPTDKFNSL-QFBILLFUSA-N
XLogP2.77
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-(2-acetyloxypropan-2-yl)-8-(methoxymethyl)-5-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl] acetate?
The IUPAC name of [(2R,3S)-3-(2-acetyloxypropan-2-yl)-8-(methoxymethyl)-5-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl] acetate (CID 162820358) is [(2R,3S)-3-(2-acetyloxypropan-2-yl)-8-(methoxymethyl)-5-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl] acetate.
What is the SMILES notation for [(2R,3S)-3-(2-acetyloxypropan-2-yl)-8-(methoxymethyl)-5-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl] acetate?
The canonical SMILES for [(2R,3S)-3-(2-acetyloxypropan-2-yl)-8-(methoxymethyl)-5-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl] acetate is COCc1ccc(C)c2c1C(=O)[C@H](OC(C)=O)[C@@H](C(C)(C)OC(C)=O)C2.
What is the InChIKey of [(2R,3S)-3-(2-acetyloxypropan-2-yl)-8-(methoxymethyl)-5-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl] acetate?
The InChIKey is CIKRUAPTDKFNSL-QFBILLFUSA-N. The full InChI is InChI=1S/C20H26O6/c1-11-7-8-14(10-24-6)17-15(11)9-16(20(4,5)26-13(3)22)19(18(17)23)25-12(2)21/h7-8,16,19H,9-10H2,1-6H3/t16-,19+/m0/s1.
What are the key properties of [(2R,3S)-3-(2-acetyloxypropan-2-yl)-8-(methoxymethyl)-5-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl] acetate?
[(2R,3S)-3-(2-acetyloxypropan-2-yl)-8-(methoxymethyl)-5-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl] acetate has a molecular weight of 362.42 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-(2-acetyloxypropan-2-yl)-8-(methoxymethyl)-5-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl] acetate is sourced from PubChem (CID 162820358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).