[(2R,3S)-3-acetyloxy-1,2,3,4-tetrahydronaphthalen-2-yl] acetate

C14H16O4 — CID 11834765

IUPAC[(2R,3S)-3-acetyloxy-1,2,3,4-tetrahydronaphthalen-2-yl] acetate
SMILESCC(=O)O[C@H]1Cc2ccccc2C[C@H]1OC(C)=O
InChIInChI=1S/C14H16O4/c1-9(15)17-13-7-11-5-3-4-6-12(11)8-14(13)18-10(2)16/h3-6,13-14H,7-8H2,1-2H3/t13-,14+
InChIKeyLNIOFEGBUCXRQW-OKILXGFUSA-N
MW248.28 g/mol
LogP1.65
Rot. Bonds2

About [(2R,3S)-3-acetyloxy-1,2,3,4-tetrahydronaphthalen-2-yl] acetate

[(2R,3S)-3-acetyloxy-1,2,3,4-tetrahydronaphthalen-2-yl] acetate (PubChem CID 11834765) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is [(2R,3S)-3-acetyloxy-1,2,3,4-tetrahydronaphthalen-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3S)-3-acetyloxy-1,2,3,4-tetrahydronaphthalen-2-yl] acetate
PubChem CID11834765
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name[(2R,3S)-3-acetyloxy-1,2,3,4-tetrahydronaphthalen-2-yl] acetate
SMILESCC(=O)O[C@H]1Cc2ccccc2C[C@H]1OC(C)=O
InChIInChI=1S/C14H16O4/c1-9(15)17-13-7-11-5-3-4-6-12(11)8-14(13)18-10(2)16/h3-6,13-14H,7-8H2,1-2H3/t13-,14+
InChIKeyLNIOFEGBUCXRQW-OKILXGFUSA-N
XLogP1.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-acetyloxy-1,2,3,4-tetrahydronaphthalen-2-yl] acetate?
The IUPAC name of [(2R,3S)-3-acetyloxy-1,2,3,4-tetrahydronaphthalen-2-yl] acetate (CID 11834765) is [(2R,3S)-3-acetyloxy-1,2,3,4-tetrahydronaphthalen-2-yl] acetate.
What is the SMILES notation for [(2R,3S)-3-acetyloxy-1,2,3,4-tetrahydronaphthalen-2-yl] acetate?
The canonical SMILES for [(2R,3S)-3-acetyloxy-1,2,3,4-tetrahydronaphthalen-2-yl] acetate is CC(=O)O[C@H]1Cc2ccccc2C[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S)-3-acetyloxy-1,2,3,4-tetrahydronaphthalen-2-yl] acetate?
The InChIKey is LNIOFEGBUCXRQW-OKILXGFUSA-N. The full InChI is InChI=1S/C14H16O4/c1-9(15)17-13-7-11-5-3-4-6-12(11)8-14(13)18-10(2)16/h3-6,13-14H,7-8H2,1-2H3/t13-,14+.
What are the key properties of [(2R,3S)-3-acetyloxy-1,2,3,4-tetrahydronaphthalen-2-yl] acetate?
[(2R,3S)-3-acetyloxy-1,2,3,4-tetrahydronaphthalen-2-yl] acetate has a molecular weight of 248.28 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-acetyloxy-1,2,3,4-tetrahydronaphthalen-2-yl] acetate is sourced from PubChem (CID 11834765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).