methyl (E)-7-(8-acetyloxy-2,6-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)-3,5-dihydroxyhept-6-enoate

C22H30O6 — CID 75368741

IUPACmethyl (E)-7-(8-acetyloxy-2,6-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)-3,5-dihydroxyhept-6-enoate
SMILESCOC(=O)CC(O)CC(O)/C=C/c1c(C)ccc2c1C(OC(C)=O)CC(C)C2
InChIInChI=1S/C22H30O6/c1-13-9-16-6-5-14(2)19(22(16)20(10-13)28-15(3)23)8-7-17(24)11-18(25)12-21(26)27-4/h5-8,13,17-18,20,24-25H,9-12H2,1-4H3/b8-7+
InChIKeyPLYNBLLEIDIMDU-BQYQJAHWSA-N
MW390.48 g/mol
LogP2.87
Rot. Bonds7

About methyl (E)-7-(8-acetyloxy-2,6-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)-3,5-dihydroxyhept-6-enoate

methyl (E)-7-(8-acetyloxy-2,6-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)-3,5-dihydroxyhept-6-enoate (PubChem CID 75368741) has the molecular formula C22H30O6 and a molecular weight of 390.48 g/mol. Its IUPAC name is methyl (E)-7-(8-acetyloxy-2,6-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)-3,5-dihydroxyhept-6-enoate.

Molecular Properties

Compound Namemethyl (E)-7-(8-acetyloxy-2,6-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)-3,5-dihydroxyhept-6-enoate
PubChem CID75368741
Molecular FormulaC22H30O6
Molecular Weight390.48 g/mol
Exact Mass390.20
IUPAC Namemethyl (E)-7-(8-acetyloxy-2,6-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)-3,5-dihydroxyhept-6-enoate
SMILESCOC(=O)CC(O)CC(O)/C=C/c1c(C)ccc2c1C(OC(C)=O)CC(C)C2
InChIInChI=1S/C22H30O6/c1-13-9-16-6-5-14(2)19(22(16)20(10-13)28-15(3)23)8-7-17(24)11-18(25)12-21(26)27-4/h5-8,13,17-18,20,24-25H,9-12H2,1-4H3/b8-7+
InChIKeyPLYNBLLEIDIMDU-BQYQJAHWSA-N
XLogP2.87
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-7-(8-acetyloxy-2,6-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)-3,5-dihydroxyhept-6-enoate?
The IUPAC name of methyl (E)-7-(8-acetyloxy-2,6-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)-3,5-dihydroxyhept-6-enoate (CID 75368741) is methyl (E)-7-(8-acetyloxy-2,6-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)-3,5-dihydroxyhept-6-enoate.
What is the SMILES notation for methyl (E)-7-(8-acetyloxy-2,6-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)-3,5-dihydroxyhept-6-enoate?
The canonical SMILES for methyl (E)-7-(8-acetyloxy-2,6-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)-3,5-dihydroxyhept-6-enoate is COC(=O)CC(O)CC(O)/C=C/c1c(C)ccc2c1C(OC(C)=O)CC(C)C2.
What is the InChIKey of methyl (E)-7-(8-acetyloxy-2,6-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)-3,5-dihydroxyhept-6-enoate?
The InChIKey is PLYNBLLEIDIMDU-BQYQJAHWSA-N. The full InChI is InChI=1S/C22H30O6/c1-13-9-16-6-5-14(2)19(22(16)20(10-13)28-15(3)23)8-7-17(24)11-18(25)12-21(26)27-4/h5-8,13,17-18,20,24-25H,9-12H2,1-4H3/b8-7+.
What are the key properties of methyl (E)-7-(8-acetyloxy-2,6-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)-3,5-dihydroxyhept-6-enoate?
methyl (E)-7-(8-acetyloxy-2,6-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)-3,5-dihydroxyhept-6-enoate has a molecular weight of 390.48 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-7-(8-acetyloxy-2,6-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 75368741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).