(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

C25H40O6 — CID 18666317

IUPAC(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
SMILESCCC(C)(CC)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21
InChIInChI=1S/C25H40O6/c1-5-25(4,6-2)24(30)31-21-9-7-8-17-11-10-16(3)20(23(17)21)13-12-18(26)14-19(27)15-22(28)29/h8,10-11,16,18-21,23,26-27H,5-7,9,12-15H2,1-4H3,(H,28,29)/t16-,18+,19+,20-,21-,23-/m0/s1
InChIKeyARJMRLZDUJPPLU-BGYTUHEHSA-N
MW436.59 g/mol
LogP4.25
Rot. Bonds11

About (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

(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 (PubChem CID 18666317) has the molecular formula C25H40O6 and a molecular weight of 436.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID18666317
Molecular FormulaC25H40O6
Molecular Weight436.59 g/mol
Exact Mass436.28
IUPAC Name(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
SMILESCCC(C)(CC)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21
InChIInChI=1S/C25H40O6/c1-5-25(4,6-2)24(30)31-21-9-7-8-17-11-10-16(3)20(23(17)21)13-12-18(26)14-19(27)15-22(28)29/h8,10-11,16,18-21,23,26-27H,5-7,9,12-15H2,1-4H3,(H,28,29)/t16-,18+,19+,20-,21-,23-/m0/s1
InChIKeyARJMRLZDUJPPLU-BGYTUHEHSA-N
XLogP4.25
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.59
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(C)(CC)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21.
What is the InChIKey of (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?
The InChIKey is ARJMRLZDUJPPLU-BGYTUHEHSA-N. The full InChI is InChI=1S/C25H40O6/c1-5-25(4,6-2)24(30)31-21-9-7-8-17-11-10-16(3)20(23(17)21)13-12-18(26)14-19(27)15-22(28)29/h8,10-11,16,18-21,23,26-27H,5-7,9,12-15H2,1-4H3,(H,28,29)/t16-,18+,19+,20-,21-,23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 436.59 g/mol, XLogP of 4.25, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 18666317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).