(4-acetyloxy-3,8-dimethoxynaphthalen-1-yl) acetate

C16H16O6 — CID 19873029

IUPAC(4-acetyloxy-3,8-dimethoxynaphthalen-1-yl) acetate
SMILESCOc1cc(OC(C)=O)c2c(OC)cccc2c1OC(C)=O
InChIInChI=1S/C16H16O6/c1-9(17)21-13-8-14(20-4)16(22-10(2)18)11-6-5-7-12(19-3)15(11)13/h5-8H,1-4H3
InChIKeyPITNMJLUVGQGSA-UHFFFAOYSA-N
MW304.30 g/mol
LogP2.71
Rot. Bonds4

About (4-acetyloxy-3,8-dimethoxynaphthalen-1-yl) acetate

(4-acetyloxy-3,8-dimethoxynaphthalen-1-yl) acetate (PubChem CID 19873029) has the molecular formula C16H16O6 and a molecular weight of 304.30 g/mol. Its IUPAC name is (4-acetyloxy-3,8-dimethoxynaphthalen-1-yl) acetate.

Molecular Properties

Compound Name(4-acetyloxy-3,8-dimethoxynaphthalen-1-yl) acetate
PubChem CID19873029
Molecular FormulaC16H16O6
Molecular Weight304.30 g/mol
Exact Mass304.09
IUPAC Name(4-acetyloxy-3,8-dimethoxynaphthalen-1-yl) acetate
SMILESCOc1cc(OC(C)=O)c2c(OC)cccc2c1OC(C)=O
InChIInChI=1S/C16H16O6/c1-9(17)21-13-8-14(20-4)16(22-10(2)18)11-6-5-7-12(19-3)15(11)13/h5-8H,1-4H3
InChIKeyPITNMJLUVGQGSA-UHFFFAOYSA-N
XLogP2.71
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-acetyloxy-3-methoxy-8-methylnaphthalen-1-yl) acetate
CID 19872716
(3-acetyl-4-hydroxy-8-methoxynaphthalen-1-yl) acetate
CID 162747341
[4-acetyloxy-8-(benzenesulfinyl)-3-methoxynaphthalen-1-yl] acetate
CID 19908960
(2-acetyloxy-3-methoxyphenyl) acetate
CID 11564821
triphenylen-1-yl acetate
CID 87276472
(2-acetyl-3-methoxyphenyl) acetate
CID 15090735
(2,3-dimethoxy-7-oxocyclohepta-1,3,5-trien-1-yl) acetate
CID 135037831
(4-acetyloxy-7-ethyl-3-methoxynaphthalen-1-yl) acetate
CID 19872956
(2,4,6-trimethoxyphenyl) acetate
CID 68597137
(2-acetyl-5-acetyloxy-4,6,8-trimethoxynaphthalen-1-yl) acetate
CID 11509078
(8-methoxy-3,4-dipropoxynaphthalen-1-yl) N-methylcarbamate
CID 19872966
(1-acetyloxy-2-methoxy-10-methylacridin-10-ium-4-yl) acetate
CID 3059819

Frequently Asked Questions

What is the IUPAC name of (4-acetyloxy-3,8-dimethoxynaphthalen-1-yl) acetate?
The IUPAC name of (4-acetyloxy-3,8-dimethoxynaphthalen-1-yl) acetate (CID 19873029) is (4-acetyloxy-3,8-dimethoxynaphthalen-1-yl) acetate.
What is the SMILES notation for (4-acetyloxy-3,8-dimethoxynaphthalen-1-yl) acetate?
The canonical SMILES for (4-acetyloxy-3,8-dimethoxynaphthalen-1-yl) acetate is COc1cc(OC(C)=O)c2c(OC)cccc2c1OC(C)=O.
What is the InChIKey of (4-acetyloxy-3,8-dimethoxynaphthalen-1-yl) acetate?
The InChIKey is PITNMJLUVGQGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O6/c1-9(17)21-13-8-14(20-4)16(22-10(2)18)11-6-5-7-12(19-3)15(11)13/h5-8H,1-4H3.
What are the key properties of (4-acetyloxy-3,8-dimethoxynaphthalen-1-yl) acetate?
(4-acetyloxy-3,8-dimethoxynaphthalen-1-yl) acetate has a molecular weight of 304.30 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxy-3,8-dimethoxynaphthalen-1-yl) acetate is sourced from PubChem (CID 19873029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).