(3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-(hydroxymethyl)-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxy-2-methylheptanoic acid

C25H40O7 — CID 70255117

IUPAC(3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-(hydroxymethyl)-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxy-2-methylheptanoic acid
SMILESCCC(C)C(=O)O[C@H]1C[C@H](CO)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)C(C)C(=O)O)[C@H]21
InChIInChI=1S/C25H40O7/c1-5-14(2)25(31)32-22-11-17(13-26)10-18-7-6-15(3)20(23(18)22)9-8-19(27)12-21(28)16(4)24(29)30/h6-7,10,14-17,19-23,26-28H,5,8-9,11-13H2,1-4H3,(H,29,30)/t14?,15-,16?,17+,19+,20-,21+,22-,23-/m0/s1
InChIKeyVZXOOXHUZRSXQY-WKWLKZPFSA-N
MW452.59 g/mol
LogP2.93
Rot. Bonds11

About (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-(hydroxymethyl)-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxy-2-methylheptanoic acid

(3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-(hydroxymethyl)-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxy-2-methylheptanoic acid (PubChem CID 70255117) has the molecular formula C25H40O7 and a molecular weight of 452.59 g/mol. Its IUPAC name is (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-(hydroxymethyl)-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxy-2-methylheptanoic acid.

Molecular Properties

Compound Name(3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-(hydroxymethyl)-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxy-2-methylheptanoic acid
PubChem CID70255117
Molecular FormulaC25H40O7
Molecular Weight452.59 g/mol
Exact Mass452.28
IUPAC Name(3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-(hydroxymethyl)-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxy-2-methylheptanoic acid
SMILESCCC(C)C(=O)O[C@H]1C[C@H](CO)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)C(C)C(=O)O)[C@H]21
InChIInChI=1S/C25H40O7/c1-5-14(2)25(31)32-22-11-17(13-26)10-18-7-6-15(3)20(23(18)22)9-8-19(27)12-21(28)16(4)24(29)30/h6-7,10,14-17,19-23,26-28H,5,8-9,11-13H2,1-4H3,(H,29,30)/t14?,15-,16?,17+,19+,20-,21+,22-,23-/m0/s1
InChIKeyVZXOOXHUZRSXQY-WKWLKZPFSA-N
XLogP2.93
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 ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-(hydroxymethyl)-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxy-2-methylheptanoic acid with MolForge

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Related Compounds

[3,7-dimethyl-8-(3,5,7-trihydroxyheptyl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
CID 20678451
(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]-2-tert-butyl-3,5-dihydroxyheptanoic acid
CID 144664511
[(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
(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
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
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
5-hydroxy-7-[6-hydroxy-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylheptanoic acid
CID 58819836
[(1S,3R,7S,8S,8aR)-8-[(3R,5R)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 89079886
(3R,5R)-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;tris(hydroxymethyl)-methylazanium
CID 70357047
[(1S,3R,7S,8S,8aR)-8-[(3R,5R)-3,5-dihydroxy-8-methyl-7-oxononyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 118240895

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-(hydroxymethyl)-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxy-2-methylheptanoic acid?
The IUPAC name of (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-(hydroxymethyl)-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxy-2-methylheptanoic acid (CID 70255117) is (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-(hydroxymethyl)-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxy-2-methylheptanoic acid.
What is the SMILES notation for (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-(hydroxymethyl)-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxy-2-methylheptanoic acid?
The canonical SMILES for (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-(hydroxymethyl)-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxy-2-methylheptanoic acid is CCC(C)C(=O)O[C@H]1C[C@H](CO)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)C(C)C(=O)O)[C@H]21.
What is the InChIKey of (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-(hydroxymethyl)-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxy-2-methylheptanoic acid?
The InChIKey is VZXOOXHUZRSXQY-WKWLKZPFSA-N. The full InChI is InChI=1S/C25H40O7/c1-5-14(2)25(31)32-22-11-17(13-26)10-18-7-6-15(3)20(23(18)22)9-8-19(27)12-21(28)16(4)24(29)30/h6-7,10,14-17,19-23,26-28H,5,8-9,11-13H2,1-4H3,(H,29,30)/t14?,15-,16?,17+,19+,20-,21+,22-,23-/m0/s1.
What are the key properties of (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-(hydroxymethyl)-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxy-2-methylheptanoic acid?
(3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-(hydroxymethyl)-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxy-2-methylheptanoic acid has a molecular weight of 452.59 g/mol, XLogP of 2.93, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-(hydroxymethyl)-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxy-2-methylheptanoic acid is sourced from PubChem (CID 70255117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).