7-[8-(2,2-dimethylpropanoyloxy)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid

C23H36O7 — CID 18943885

IUPAC7-[8-(2,2-dimethylpropanoyloxy)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
SMILESCC1C=CC2=CC(O)CC(OC(=O)C(C)(C)C)C2C1CCC(O)CC(O)CC(=O)O
InChIInChI=1S/C23H36O7/c1-13-5-6-14-9-16(25)11-19(30-22(29)23(2,3)4)21(14)18(13)8-7-15(24)10-17(26)12-20(27)28/h5-6,9,13,15-19,21,24-26H,7-8,10-12H2,1-4H3,(H,27,28)
InChIKeyJFIYCWRHVLOHQC-UHFFFAOYSA-N
MW424.53 g/mol
LogP2.44
Rot. Bonds8

About 7-[8-(2,2-dimethylpropanoyloxy)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid

7-[8-(2,2-dimethylpropanoyloxy)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 18943885) has the molecular formula C23H36O7 and a molecular weight of 424.53 g/mol. Its IUPAC name is 7-[8-(2,2-dimethylpropanoyloxy)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

Compound Name7-[8-(2,2-dimethylpropanoyloxy)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
PubChem CID18943885
Molecular FormulaC23H36O7
Molecular Weight424.53 g/mol
Exact Mass424.25
IUPAC Name7-[8-(2,2-dimethylpropanoyloxy)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
SMILESCC1C=CC2=CC(O)CC(OC(=O)C(C)(C)C)C2C1CCC(O)CC(O)CC(=O)O
InChIInChI=1S/C23H36O7/c1-13-5-6-14-9-16(25)11-19(30-22(29)23(2,3)4)21(14)18(13)8-7-15(24)10-17(26)12-20(27)28/h5-6,9,13,15-19,21,24-26H,7-8,10-12H2,1-4H3,(H,27,28)
InChIKeyJFIYCWRHVLOHQC-UHFFFAOYSA-N
XLogP2.44
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[8-(2,2-dimethylpropanoyloxy)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid?
The IUPAC name of 7-[8-(2,2-dimethylpropanoyloxy)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid (CID 18943885) is 7-[8-(2,2-dimethylpropanoyloxy)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid.
What is the SMILES notation for 7-[8-(2,2-dimethylpropanoyloxy)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid?
The canonical SMILES for 7-[8-(2,2-dimethylpropanoyloxy)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid is CC1C=CC2=CC(O)CC(OC(=O)C(C)(C)C)C2C1CCC(O)CC(O)CC(=O)O.
What is the InChIKey of 7-[8-(2,2-dimethylpropanoyloxy)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid?
The InChIKey is JFIYCWRHVLOHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O7/c1-13-5-6-14-9-16(25)11-19(30-22(29)23(2,3)4)21(14)18(13)8-7-15(24)10-17(26)12-20(27)28/h5-6,9,13,15-19,21,24-26H,7-8,10-12H2,1-4H3,(H,27,28).
What are the key properties of 7-[8-(2,2-dimethylpropanoyloxy)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid?
7-[8-(2,2-dimethylpropanoyloxy)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 424.53 g/mol, XLogP of 2.44, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[8-(2,2-dimethylpropanoyloxy)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 18943885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).