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

C24H38O6 — CID 67789924

IUPAC7-[2,6-dimethyl-1-(2-methylbutanoyloxy)-6,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3,5-dihydroxyheptanoic acid
SMILESCCC(C)C(=O)OC1(CCC(O)CC(O)CC(=O)O)C(C)C=CC2=CC(C)CCC21
InChIInChI=1S/C24H38O6/c1-5-16(3)23(29)30-24(11-10-19(25)13-20(26)14-22(27)28)17(4)7-8-18-12-15(2)6-9-21(18)24/h7-8,12,15-17,19-21,25-26H,5-6,9-11,13-14H2,1-4H3,(H,27,28)
InChIKeySDMPFQGPVSLBJB-UHFFFAOYSA-N
MW422.56 g/mol
LogP3.86
Rot. Bonds10

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

7-[2,6-dimethyl-1-(2-methylbutanoyloxy)-6,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 67789924) has the molecular formula C24H38O6 and a molecular weight of 422.56 g/mol. Its IUPAC name is 7-[2,6-dimethyl-1-(2-methylbutanoyloxy)-6,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

Compound Name7-[2,6-dimethyl-1-(2-methylbutanoyloxy)-6,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3,5-dihydroxyheptanoic acid
PubChem CID67789924
Molecular FormulaC24H38O6
Molecular Weight422.56 g/mol
Exact Mass422.27
IUPAC Name7-[2,6-dimethyl-1-(2-methylbutanoyloxy)-6,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3,5-dihydroxyheptanoic acid
SMILESCCC(C)C(=O)OC1(CCC(O)CC(O)CC(=O)O)C(C)C=CC2=CC(C)CCC21
InChIInChI=1S/C24H38O6/c1-5-16(3)23(29)30-24(11-10-19(25)13-20(26)14-22(27)28)17(4)7-8-18-12-15(2)6-9-21(18)24/h7-8,12,15-17,19-21,25-26H,5-6,9-11,13-14H2,1-4H3,(H,27,28)
InChIKeySDMPFQGPVSLBJB-UHFFFAOYSA-N
XLogP3.86
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[2,6-dimethyl-1-(2-methylbutanoyloxy)-6,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3,5-dihydroxyheptanoic acid?
The IUPAC name of 7-[2,6-dimethyl-1-(2-methylbutanoyloxy)-6,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3,5-dihydroxyheptanoic acid (CID 67789924) is 7-[2,6-dimethyl-1-(2-methylbutanoyloxy)-6,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3,5-dihydroxyheptanoic acid.
What is the SMILES notation for 7-[2,6-dimethyl-1-(2-methylbutanoyloxy)-6,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3,5-dihydroxyheptanoic acid?
The canonical SMILES for 7-[2,6-dimethyl-1-(2-methylbutanoyloxy)-6,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3,5-dihydroxyheptanoic acid is CCC(C)C(=O)OC1(CCC(O)CC(O)CC(=O)O)C(C)C=CC2=CC(C)CCC21.
What is the InChIKey of 7-[2,6-dimethyl-1-(2-methylbutanoyloxy)-6,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3,5-dihydroxyheptanoic acid?
The InChIKey is SDMPFQGPVSLBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O6/c1-5-16(3)23(29)30-24(11-10-19(25)13-20(26)14-22(27)28)17(4)7-8-18-12-15(2)6-9-21(18)24/h7-8,12,15-17,19-21,25-26H,5-6,9-11,13-14H2,1-4H3,(H,27,28).
What are the key properties of 7-[2,6-dimethyl-1-(2-methylbutanoyloxy)-6,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3,5-dihydroxyheptanoic acid?
7-[2,6-dimethyl-1-(2-methylbutanoyloxy)-6,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 422.56 g/mol, XLogP of 3.86, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2,6-dimethyl-1-(2-methylbutanoyloxy)-6,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 67789924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).