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

C25H40O7 — CID 19365364

IUPAC7-[8-(2,2-dimethylbutanoyloxy)-6-(hydroxymethyl)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
SMILESCCC(C)(C)C(=O)OC1CC(CO)C=C2C=CC(C)C(CCC(O)CC(O)CC(=O)O)C21
InChIInChI=1S/C25H40O7/c1-5-25(3,4)24(31)32-21-11-16(14-26)10-17-7-6-15(2)20(23(17)21)9-8-18(27)12-19(28)13-22(29)30/h6-7,10,15-16,18-21,23,26-28H,5,8-9,11-14H2,1-4H3,(H,29,30)
InChIKeyKXVJVUJTRWWOED-UHFFFAOYSA-N
MW452.59 g/mol
LogP3.08
Rot. Bonds11

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

7-[8-(2,2-dimethylbutanoyloxy)-6-(hydroxymethyl)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 19365364) has the molecular formula C25H40O7 and a molecular weight of 452.59 g/mol. Its IUPAC name is 7-[8-(2,2-dimethylbutanoyloxy)-6-(hydroxymethyl)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

Compound Name7-[8-(2,2-dimethylbutanoyloxy)-6-(hydroxymethyl)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
PubChem CID19365364
Molecular FormulaC25H40O7
Molecular Weight452.59 g/mol
Exact Mass452.28
IUPAC Name7-[8-(2,2-dimethylbutanoyloxy)-6-(hydroxymethyl)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
SMILESCCC(C)(C)C(=O)OC1CC(CO)C=C2C=CC(C)C(CCC(O)CC(O)CC(=O)O)C21
InChIInChI=1S/C25H40O7/c1-5-25(3,4)24(31)32-21-11-16(14-26)10-17-7-6-15(2)20(23(17)21)9-8-18(27)12-19(28)13-22(29)30/h6-7,10,15-16,18-21,23,26-28H,5,8-9,11-14H2,1-4H3,(H,29,30)
InChIKeyKXVJVUJTRWWOED-UHFFFAOYSA-N
XLogP3.08
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.59
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 7-[8-(2,2-dimethylbutanoyloxy)-6-(hydroxymethyl)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid with MolForge

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Related Compounds

(3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 58942061
(3R,5R)-7-[(1S,2R,6S,8S,8aR)-8-(2,2-diethylbutanoyloxy)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 67697626
7-[8-(2,2-dimethylpropanoyloxy)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 18943885
methyl (3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
CID 11048644
[(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(dimethylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 59069766
(3R,5R)-7-[(2S,6S,8S,8aR)-8-[(2S)-2-ethyl-2-methylpentanoyl]oxy-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 67794127
[(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(butylamino)-3,5-dihydroxy-7-oxoheptyl]-3-hydroxy-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;(3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid;methane
CID 160824247
(3R,5R)-7-[(1S,2R,6S,8S,8aR)-6-hydroxy-8-[3-methoxy-2-(methoxymethyl)-2-methylpropanoyl]oxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 67846536
7-[8-(3,3-dimethylbutanoyloxy)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 18943852
(3R,5R)-7-[(1S,2S,8S,8aR)-8-(2-ethyl-2-methylbutanoyl)oxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 18666317
(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
(3R,5R)-7-[(1S,2S,6S,8S,8aR)-8-(2-butylhexanoyloxy)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 67838926

Frequently Asked Questions

What is the IUPAC name of 7-[8-(2,2-dimethylbutanoyloxy)-6-(hydroxymethyl)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid?
The IUPAC name of 7-[8-(2,2-dimethylbutanoyloxy)-6-(hydroxymethyl)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid (CID 19365364) is 7-[8-(2,2-dimethylbutanoyloxy)-6-(hydroxymethyl)-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-dimethylbutanoyloxy)-6-(hydroxymethyl)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid?
The canonical SMILES for 7-[8-(2,2-dimethylbutanoyloxy)-6-(hydroxymethyl)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid is CCC(C)(C)C(=O)OC1CC(CO)C=C2C=CC(C)C(CCC(O)CC(O)CC(=O)O)C21.
What is the InChIKey of 7-[8-(2,2-dimethylbutanoyloxy)-6-(hydroxymethyl)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid?
The InChIKey is KXVJVUJTRWWOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O7/c1-5-25(3,4)24(31)32-21-11-16(14-26)10-17-7-6-15(2)20(23(17)21)9-8-18(27)12-19(28)13-22(29)30/h6-7,10,15-16,18-21,23,26-28H,5,8-9,11-14H2,1-4H3,(H,29,30).
What are the key properties of 7-[8-(2,2-dimethylbutanoyloxy)-6-(hydroxymethyl)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid?
7-[8-(2,2-dimethylbutanoyloxy)-6-(hydroxymethyl)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 452.59 g/mol, XLogP of 3.08, 11 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-(hydroxymethyl)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 19365364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).