[8-[2-(4-hydroxy-6-oxooxan-2-yl)ethenyl]-3,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl] acetate

C21H26O5 — CID 67831927

IUPAC[8-[2-(4-hydroxy-6-oxooxan-2-yl)ethenyl]-3,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl] acetate
SMILESCC(=O)OC1CC(C)Cc2ccc(C)c(C=CC3CC(O)CC(=O)O3)c21
InChIInChI=1S/C21H26O5/c1-12-8-15-5-4-13(2)18(21(15)19(9-12)25-14(3)22)7-6-17-10-16(23)11-20(24)26-17/h4-7,12,16-17,19,23H,8-11H2,1-3H3
InChIKeyAFLKSKHSRKUAGZ-UHFFFAOYSA-N
MW358.43 g/mol
LogP3.26
Rot. Bonds3

About [8-[2-(4-hydroxy-6-oxooxan-2-yl)ethenyl]-3,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl] acetate

[8-[2-(4-hydroxy-6-oxooxan-2-yl)ethenyl]-3,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl] acetate (PubChem CID 67831927) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is [8-[2-(4-hydroxy-6-oxooxan-2-yl)ethenyl]-3,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl] acetate.

Molecular Properties

Compound Name[8-[2-(4-hydroxy-6-oxooxan-2-yl)ethenyl]-3,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl] acetate
PubChem CID67831927
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Name[8-[2-(4-hydroxy-6-oxooxan-2-yl)ethenyl]-3,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl] acetate
SMILESCC(=O)OC1CC(C)Cc2ccc(C)c(C=CC3CC(O)CC(=O)O3)c21
InChIInChI=1S/C21H26O5/c1-12-8-15-5-4-13(2)18(21(15)19(9-12)25-14(3)22)7-6-17-10-16(23)11-20(24)26-17/h4-7,12,16-17,19,23H,8-11H2,1-3H3
InChIKeyAFLKSKHSRKUAGZ-UHFFFAOYSA-N
XLogP3.26
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [8-[2-(4-hydroxy-6-oxooxan-2-yl)ethenyl]-3,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl] acetate?
The IUPAC name of [8-[2-(4-hydroxy-6-oxooxan-2-yl)ethenyl]-3,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl] acetate (CID 67831927) is [8-[2-(4-hydroxy-6-oxooxan-2-yl)ethenyl]-3,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl] acetate.
What is the SMILES notation for [8-[2-(4-hydroxy-6-oxooxan-2-yl)ethenyl]-3,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl] acetate?
The canonical SMILES for [8-[2-(4-hydroxy-6-oxooxan-2-yl)ethenyl]-3,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl] acetate is CC(=O)OC1CC(C)Cc2ccc(C)c(C=CC3CC(O)CC(=O)O3)c21.
What is the InChIKey of [8-[2-(4-hydroxy-6-oxooxan-2-yl)ethenyl]-3,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl] acetate?
The InChIKey is AFLKSKHSRKUAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O5/c1-12-8-15-5-4-13(2)18(21(15)19(9-12)25-14(3)22)7-6-17-10-16(23)11-20(24)26-17/h4-7,12,16-17,19,23H,8-11H2,1-3H3.
What are the key properties of [8-[2-(4-hydroxy-6-oxooxan-2-yl)ethenyl]-3,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl] acetate?
[8-[2-(4-hydroxy-6-oxooxan-2-yl)ethenyl]-3,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl] acetate has a molecular weight of 358.43 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[2-(4-hydroxy-6-oxooxan-2-yl)ethenyl]-3,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl] acetate is sourced from PubChem (CID 67831927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).