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

C24H38O7 — CID 70884184

IUPAC3-hydroxy-7-[6-hydroxy-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-5-methoxyheptanoic acid
SMILESCCC(C)C(=O)OC1CC(O)C=C2C=CC(C)C(CCC(CC(O)CC(=O)O)OC)C21
InChIInChI=1S/C24H38O7/c1-5-14(2)24(29)31-21-12-17(25)10-16-7-6-15(3)20(23(16)21)9-8-19(30-4)11-18(26)13-22(27)28/h6-7,10,14-15,17-21,23,25-26H,5,8-9,11-13H2,1-4H3,(H,27,28)
InChIKeyKMESHCIOOTVRGG-UHFFFAOYSA-N
MW438.56 g/mol
LogP3.09
Rot. Bonds11

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

3-hydroxy-7-[6-hydroxy-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-5-methoxyheptanoic acid (PubChem CID 70884184) has the molecular formula C24H38O7 and a molecular weight of 438.56 g/mol. Its IUPAC name is 3-hydroxy-7-[6-hydroxy-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-5-methoxyheptanoic acid.

Molecular Properties

Compound Name3-hydroxy-7-[6-hydroxy-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-5-methoxyheptanoic acid
PubChem CID70884184
Molecular FormulaC24H38O7
Molecular Weight438.56 g/mol
Exact Mass438.26
IUPAC Name3-hydroxy-7-[6-hydroxy-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-5-methoxyheptanoic acid
SMILESCCC(C)C(=O)OC1CC(O)C=C2C=CC(C)C(CCC(CC(O)CC(=O)O)OC)C21
InChIInChI=1S/C24H38O7/c1-5-14(2)24(29)31-21-12-17(25)10-16-7-6-15(3)20(23(16)21)9-8-19(30-4)11-18(26)13-22(27)28/h6-7,10,14-15,17-21,23,25-26H,5,8-9,11-13H2,1-4H3,(H,27,28)
InChIKeyKMESHCIOOTVRGG-UHFFFAOYSA-N
XLogP3.09
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,5R)-7-[(1S,2S,6R,8S,8aR)-6-hydroxy-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 143811063
(3R,5R)-7-[(1S,2S,6S,8R,8aR)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 35028359
zinc (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 11705845
magnesium (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 11683807
(3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid;guanidine
CID 42629424
5-hydroxy-7-[6-hydroxy-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylheptanoic acid
CID 58819836
methyl (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxy-5-iodooxyheptanoate
CID 155447255
CID 164935620
CID 164935620
[(1S,3S,7S,8S)-8-[(3R,5S)-3,5-dihydroxyheptyl]-3-hydroxy-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 71070941
(3S)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 58894373
sodium (3R,5R)-7-[(1R,2S,6S,8R,8aR)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
CID 134774556
[(1S,3S,7S,8S,8aR)-3-hydroxy-8-[(5S)-3-hydroxy-7-oxo-5-phosphanyldecyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 90334965

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-7-[6-hydroxy-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-5-methoxyheptanoic acid?
The IUPAC name of 3-hydroxy-7-[6-hydroxy-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-5-methoxyheptanoic acid (CID 70884184) is 3-hydroxy-7-[6-hydroxy-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-5-methoxyheptanoic acid.
What is the SMILES notation for 3-hydroxy-7-[6-hydroxy-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-5-methoxyheptanoic acid?
The canonical SMILES for 3-hydroxy-7-[6-hydroxy-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-5-methoxyheptanoic acid is CCC(C)C(=O)OC1CC(O)C=C2C=CC(C)C(CCC(CC(O)CC(=O)O)OC)C21.
What is the InChIKey of 3-hydroxy-7-[6-hydroxy-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-5-methoxyheptanoic acid?
The InChIKey is KMESHCIOOTVRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O7/c1-5-14(2)24(29)31-21-12-17(25)10-16-7-6-15(3)20(23(16)21)9-8-19(30-4)11-18(26)13-22(27)28/h6-7,10,14-15,17-21,23,25-26H,5,8-9,11-13H2,1-4H3,(H,27,28).
What are the key properties of 3-hydroxy-7-[6-hydroxy-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-5-methoxyheptanoic acid?
3-hydroxy-7-[6-hydroxy-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-5-methoxyheptanoic acid has a molecular weight of 438.56 g/mol, XLogP of 3.09, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-7-[6-hydroxy-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-5-methoxyheptanoic acid is sourced from PubChem (CID 70884184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).