7-[8-(2,2-dimethylbutanoyloxy)-6-hydroxy-2,6-dimethyl-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl]-3,5-dihydroxyheptanoic acid

C25H40O7 — CID 74603309

IUPAC7-[8-(2,2-dimethylbutanoyloxy)-6-hydroxy-2,6-dimethyl-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl]-3,5-dihydroxyheptanoic acid
SMILESCCC(C)(C)C(=O)OC1CC(C)(O)C=C2C=CC(C)C(CCC(O)CC(O)CC(=O)O)C21
InChIInChI=1S/C25H40O7/c1-6-24(3,4)23(30)32-20-14-25(5,31)13-16-8-7-15(2)19(22(16)20)10-9-17(26)11-18(27)12-21(28)29/h7-8,13,15,17-20,22,26-27,31H,6,9-12,14H2,1-5H3,(H,28,29)
InChIKeySPKYOIMYNFJTPO-UHFFFAOYSA-N
MW452.59 g/mol
LogP3.22
Rot. Bonds10

About 7-[8-(2,2-dimethylbutanoyloxy)-6-hydroxy-2,6-dimethyl-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl]-3,5-dihydroxyheptanoic acid

7-[8-(2,2-dimethylbutanoyloxy)-6-hydroxy-2,6-dimethyl-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 74603309) has the molecular formula C25H40O7 and a molecular weight of 452.59 g/mol. Its IUPAC name is 7-[8-(2,2-dimethylbutanoyloxy)-6-hydroxy-2,6-dimethyl-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

Compound Name7-[8-(2,2-dimethylbutanoyloxy)-6-hydroxy-2,6-dimethyl-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl]-3,5-dihydroxyheptanoic acid
PubChem CID74603309
Molecular FormulaC25H40O7
Molecular Weight452.59 g/mol
Exact Mass452.28
IUPAC Name7-[8-(2,2-dimethylbutanoyloxy)-6-hydroxy-2,6-dimethyl-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl]-3,5-dihydroxyheptanoic acid
SMILESCCC(C)(C)C(=O)OC1CC(C)(O)C=C2C=CC(C)C(CCC(O)CC(O)CC(=O)O)C21
InChIInChI=1S/C25H40O7/c1-6-24(3,4)23(30)32-20-14-25(5,31)13-16-8-7-15(2)19(22(16)20)10-9-17(26)11-18(27)12-21(28)29/h7-8,13,15,17-20,22,26-27,31H,6,9-12,14H2,1-5H3,(H,28,29)
InChIKeySPKYOIMYNFJTPO-UHFFFAOYSA-N
XLogP3.22
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.59
LogP ≤ 53.22
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-dimethylbutanoyloxy)-6-hydroxy-2,6-dimethyl-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl]-3,5-dihydroxyheptanoic acid?
The IUPAC name of 7-[8-(2,2-dimethylbutanoyloxy)-6-hydroxy-2,6-dimethyl-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl]-3,5-dihydroxyheptanoic acid (CID 74603309) is 7-[8-(2,2-dimethylbutanoyloxy)-6-hydroxy-2,6-dimethyl-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl]-3,5-dihydroxyheptanoic acid.
What is the SMILES notation for 7-[8-(2,2-dimethylbutanoyloxy)-6-hydroxy-2,6-dimethyl-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl]-3,5-dihydroxyheptanoic acid?
The canonical SMILES for 7-[8-(2,2-dimethylbutanoyloxy)-6-hydroxy-2,6-dimethyl-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl]-3,5-dihydroxyheptanoic acid is CCC(C)(C)C(=O)OC1CC(C)(O)C=C2C=CC(C)C(CCC(O)CC(O)CC(=O)O)C21.
What is the InChIKey of 7-[8-(2,2-dimethylbutanoyloxy)-6-hydroxy-2,6-dimethyl-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl]-3,5-dihydroxyheptanoic acid?
The InChIKey is SPKYOIMYNFJTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O7/c1-6-24(3,4)23(30)32-20-14-25(5,31)13-16-8-7-15(2)19(22(16)20)10-9-17(26)11-18(27)12-21(28)29/h7-8,13,15,17-20,22,26-27,31H,6,9-12,14H2,1-5H3,(H,28,29).
What are the key properties of 7-[8-(2,2-dimethylbutanoyloxy)-6-hydroxy-2,6-dimethyl-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl]-3,5-dihydroxyheptanoic acid?
7-[8-(2,2-dimethylbutanoyloxy)-6-hydroxy-2,6-dimethyl-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 452.59 g/mol, XLogP of 3.22, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[8-(2,2-dimethylbutanoyloxy)-6-hydroxy-2,6-dimethyl-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 74603309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).