[3,6,7-tris(acetyloxymethyl)-1,4,5,8-tetrahydronaphthalen-2-yl]methyl acetate

C22H28O8 — CID 10093584

IUPAC[3,6,7-tris(acetyloxymethyl)-1,4,5,8-tetrahydronaphthalen-2-yl]methyl acetate
SMILESCC(=O)OCC1=C(COC(C)=O)CC2=C(C1)CC(COC(C)=O)=C(COC(C)=O)C2
InChIInChI=1S/C22H28O8/c1-13(23)27-9-19-5-17-7-21(11-29-15(3)25)22(12-30-16(4)26)8-18(17)6-20(19)10-28-14(2)24/h5-12H2,1-4H3
InChIKeyUPTROHKWLAXATF-UHFFFAOYSA-N
MW420.46 g/mol
LogP2.72
Rot. Bonds8

About [3,6,7-tris(acetyloxymethyl)-1,4,5,8-tetrahydronaphthalen-2-yl]methyl acetate

[3,6,7-tris(acetyloxymethyl)-1,4,5,8-tetrahydronaphthalen-2-yl]methyl acetate (PubChem CID 10093584) has the molecular formula C22H28O8 and a molecular weight of 420.46 g/mol. Its IUPAC name is [3,6,7-tris(acetyloxymethyl)-1,4,5,8-tetrahydronaphthalen-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,6,7-tris(acetyloxymethyl)-1,4,5,8-tetrahydronaphthalen-2-yl]methyl acetate
PubChem CID10093584
Molecular FormulaC22H28O8
Molecular Weight420.46 g/mol
Exact Mass420.18
IUPAC Name[3,6,7-tris(acetyloxymethyl)-1,4,5,8-tetrahydronaphthalen-2-yl]methyl acetate
SMILESCC(=O)OCC1=C(COC(C)=O)CC2=C(C1)CC(COC(C)=O)=C(COC(C)=O)C2
InChIInChI=1S/C22H28O8/c1-13(23)27-9-19-5-17-7-21(11-29-15(3)25)22(12-30-16(4)26)8-18(17)6-20(19)10-28-14(2)24/h5-12H2,1-4H3
InChIKeyUPTROHKWLAXATF-UHFFFAOYSA-N
XLogP2.72
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-(acetyloxymethyl)-4-methylcyclohexa-1,4-dien-1-yl]methyl acetate
CID 134835207
[3,5,7-tris(acetyloxymethyl)cycloocta-1,3,5,7-tetraen-1-yl]methyl acetate
CID 73449970
(5-methyl-1,3-dioxol-4-yl)methyl acetate
CID 163804713
[2-(methoxymethyl)cyclopenta-1,3-dien-1-yl]methyl acetate
CID 141047905
[3,7,8-tris(acetyloxymethyl)phenazin-2-yl]methyl acetate
CID 2748014
CID 59000469
CID 59000469
[8-(acetyloxymethyl)-7-tricyclo[4.2.2.02,5]dec-7-enyl]methyl acetate
CID 102578819
2-[4-(acetyloxymethyl)phenyl]acetic acid
CID 15224349
2-(acetyloxymethyl)benzenesulfonic acid
CID 154193734
benzyl acetate
CID 8785
ethyl acetate;oxoplatinum
CID 158371854
(2-sulfanylphenyl)methyl acetate
CID 118370744

Frequently Asked Questions

What is the IUPAC name of [3,6,7-tris(acetyloxymethyl)-1,4,5,8-tetrahydronaphthalen-2-yl]methyl acetate?
The IUPAC name of [3,6,7-tris(acetyloxymethyl)-1,4,5,8-tetrahydronaphthalen-2-yl]methyl acetate (CID 10093584) is [3,6,7-tris(acetyloxymethyl)-1,4,5,8-tetrahydronaphthalen-2-yl]methyl acetate.
What is the SMILES notation for [3,6,7-tris(acetyloxymethyl)-1,4,5,8-tetrahydronaphthalen-2-yl]methyl acetate?
The canonical SMILES for [3,6,7-tris(acetyloxymethyl)-1,4,5,8-tetrahydronaphthalen-2-yl]methyl acetate is CC(=O)OCC1=C(COC(C)=O)CC2=C(C1)CC(COC(C)=O)=C(COC(C)=O)C2.
What is the InChIKey of [3,6,7-tris(acetyloxymethyl)-1,4,5,8-tetrahydronaphthalen-2-yl]methyl acetate?
The InChIKey is UPTROHKWLAXATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O8/c1-13(23)27-9-19-5-17-7-21(11-29-15(3)25)22(12-30-16(4)26)8-18(17)6-20(19)10-28-14(2)24/h5-12H2,1-4H3.
What are the key properties of [3,6,7-tris(acetyloxymethyl)-1,4,5,8-tetrahydronaphthalen-2-yl]methyl acetate?
[3,6,7-tris(acetyloxymethyl)-1,4,5,8-tetrahydronaphthalen-2-yl]methyl acetate has a molecular weight of 420.46 g/mol, XLogP of 2.72, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3,6,7-tris(acetyloxymethyl)-1,4,5,8-tetrahydronaphthalen-2-yl]methyl acetate is sourced from PubChem (CID 10093584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).