5-hydroxy-7-(6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)heptanoic acid;2-methylbutanoic acid

C23H38O6 — CID 142960514

IUPAC5-hydroxy-7-(6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)heptanoic acid;2-methylbutanoic acid
SMILESCC1C=CC2=CC(O)CCC2C1CCC(O)CCCC(=O)O.CCC(C)C(=O)O
InChIInChI=1S/C18H28O4.C5H10O2/c1-12-5-6-13-11-15(20)8-10-17(13)16(12)9-7-14(19)3-2-4-18(21)22;1-3-4(2)5(6)7/h5-6,11-12,14-17,19-20H,2-4,7-10H2,1H3,(H,21,22);4H,3H2,1-2H3,(H,6,7)
InChIKeyDPJZUPSZMVUGGR-UHFFFAOYSA-N
MW410.55 g/mol
LogP4.02
Rot. Bonds9

About 5-hydroxy-7-(6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)heptanoic acid;2-methylbutanoic acid

5-hydroxy-7-(6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)heptanoic acid;2-methylbutanoic acid (PubChem CID 142960514) has the molecular formula C23H38O6 and a molecular weight of 410.55 g/mol. Its IUPAC name is 5-hydroxy-7-(6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)heptanoic acid;2-methylbutanoic acid.

Molecular Properties

Compound Name5-hydroxy-7-(6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)heptanoic acid;2-methylbutanoic acid
PubChem CID142960514
Molecular FormulaC23H38O6
Molecular Weight410.55 g/mol
Exact Mass410.27
IUPAC Name5-hydroxy-7-(6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)heptanoic acid;2-methylbutanoic acid
SMILESCC1C=CC2=CC(O)CCC2C1CCC(O)CCCC(=O)O.CCC(C)C(=O)O
InChIInChI=1S/C18H28O4.C5H10O2/c1-12-5-6-13-11-15(20)8-10-17(13)16(12)9-7-14(19)3-2-4-18(21)22;1-3-4(2)5(6)7/h5-6,11-12,14-17,19-20H,2-4,7-10H2,1H3,(H,21,22);4H,3H2,1-2H3,(H,6,7)
InChIKeyDPJZUPSZMVUGGR-UHFFFAOYSA-N
XLogP4.02
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.55
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-7-(6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)heptanoic acid;2-methylbutanoic acid?
The IUPAC name of 5-hydroxy-7-(6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)heptanoic acid;2-methylbutanoic acid (CID 142960514) is 5-hydroxy-7-(6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)heptanoic acid;2-methylbutanoic acid.
What is the SMILES notation for 5-hydroxy-7-(6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)heptanoic acid;2-methylbutanoic acid?
The canonical SMILES for 5-hydroxy-7-(6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)heptanoic acid;2-methylbutanoic acid is CC1C=CC2=CC(O)CCC2C1CCC(O)CCCC(=O)O.CCC(C)C(=O)O.
What is the InChIKey of 5-hydroxy-7-(6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)heptanoic acid;2-methylbutanoic acid?
The InChIKey is DPJZUPSZMVUGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4.C5H10O2/c1-12-5-6-13-11-15(20)8-10-17(13)16(12)9-7-14(19)3-2-4-18(21)22;1-3-4(2)5(6)7/h5-6,11-12,14-17,19-20H,2-4,7-10H2,1H3,(H,21,22);4H,3H2,1-2H3,(H,6,7).
What are the key properties of 5-hydroxy-7-(6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)heptanoic acid;2-methylbutanoic acid?
5-hydroxy-7-(6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)heptanoic acid;2-methylbutanoic acid has a molecular weight of 410.55 g/mol, XLogP of 4.02, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-7-(6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)heptanoic acid;2-methylbutanoic acid is sourced from PubChem (CID 142960514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).