(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

C26H42O7 — CID 67697626

IUPAC(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
SMILESCCC(CC)(CC)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21
InChIInChI=1S/C26H42O7/c1-5-26(6-2,7-3)25(32)33-22-14-19(28)12-17-9-8-16(4)21(24(17)22)11-10-18(27)13-20(29)15-23(30)31/h8-9,12,16,18-22,24,27-29H,5-7,10-11,13-15H2,1-4H3,(H,30,31)/t16-,18-,19-,20-,21+,22+,24+/m1/s1
InChIKeyIOBWXFUDWXQOCA-KCBWDBOVSA-N
MW466.62 g/mol
LogP3.61
Rot. Bonds12

About (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

(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 (PubChem CID 67697626) has the molecular formula C26H42O7 and a molecular weight of 466.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67697626
Molecular FormulaC26H42O7
Molecular Weight466.62 g/mol
Exact Mass466.29
IUPAC Name(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
SMILESCCC(CC)(CC)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21
InChIInChI=1S/C26H42O7/c1-5-26(6-2,7-3)25(32)33-22-14-19(28)12-17-9-8-16(4)21(24(17)22)11-10-18(27)13-20(29)15-23(30)31/h8-9,12,16,18-22,24,27-29H,5-7,10-11,13-15H2,1-4H3,(H,30,31)/t16-,18-,19-,20-,21+,22+,24+/m1/s1
InChIKeyIOBWXFUDWXQOCA-KCBWDBOVSA-N
XLogP3.61
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.62
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(CC)(CC)C(=O)O[C@H]1C[C@H](O)C=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,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?
The InChIKey is IOBWXFUDWXQOCA-KCBWDBOVSA-N. The full InChI is InChI=1S/C26H42O7/c1-5-26(6-2,7-3)25(32)33-22-14-19(28)12-17-9-8-16(4)21(24(17)22)11-10-18(27)13-20(29)15-23(30)31/h8-9,12,16,18-22,24,27-29H,5-7,10-11,13-15H2,1-4H3,(H,30,31)/t16-,18-,19-,20-,21+,22+,24+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 466.62 g/mol, XLogP of 3.61, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67697626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).