(3R,5R)-7-[(1S,2S,8S,8aR)-8-[(2S)-3-hydroxy-2-methylbutanoyl]oxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid

C23H36O7 — CID 10137177

IUPAC(3R,5R)-7-[(1S,2S,8S,8aR)-8-[(2S)-3-hydroxy-2-methylbutanoyl]oxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
SMILESCC(O)[C@H](C)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/C23H36O7/c1-13-7-8-16-5-4-6-20(30-23(29)14(2)15(3)24)22(16)19(13)10-9-17(25)11-18(26)12-21(27)28/h5,7-8,13-15,17-20,22,24-26H,4,6,9-12H2,1-3H3,(H,27,28)/t13-,14-,15?,17+,18+,19-,20-,22-/m0/s1
InChIKeyOPOTXVRETCTWDY-DPHXSHRWSA-N
MW424.53 g/mol
LogP2.44
Rot. Bonds10

About (3R,5R)-7-[(1S,2S,8S,8aR)-8-[(2S)-3-hydroxy-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-[(2S)-3-hydroxy-2-methylbutanoyl]oxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 10137177) has the molecular formula C23H36O7 and a molecular weight of 424.53 g/mol. Its IUPAC name is (3R,5R)-7-[(1S,2S,8S,8aR)-8-[(2S)-3-hydroxy-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-[(2S)-3-hydroxy-2-methylbutanoyl]oxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
PubChem CID10137177
Molecular FormulaC23H36O7
Molecular Weight424.53 g/mol
Exact Mass424.25
IUPAC Name(3R,5R)-7-[(1S,2S,8S,8aR)-8-[(2S)-3-hydroxy-2-methylbutanoyl]oxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
SMILESCC(O)[C@H](C)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/C23H36O7/c1-13-7-8-16-5-4-6-20(30-23(29)14(2)15(3)24)22(16)19(13)10-9-17(25)11-18(26)12-21(27)28/h5,7-8,13-15,17-20,22,24-26H,4,6,9-12H2,1-3H3,(H,27,28)/t13-,14-,15?,17+,18+,19-,20-,22-/m0/s1
InChIKeyOPOTXVRETCTWDY-DPHXSHRWSA-N
XLogP2.44
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3R,5R)-7-[(1S,2S,8S,8aR)-8-[(2S)-3-hydroxy-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-[(2S)-3-hydroxy-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-[(2S)-3-hydroxy-2-methylbutanoyl]oxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid (CID 10137177) is (3R,5R)-7-[(1S,2S,8S,8aR)-8-[(2S)-3-hydroxy-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-[(2S)-3-hydroxy-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-[(2S)-3-hydroxy-2-methylbutanoyl]oxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid is CC(O)[C@H](C)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-[(2S)-3-hydroxy-2-methylbutanoyl]oxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid?
The InChIKey is OPOTXVRETCTWDY-DPHXSHRWSA-N. The full InChI is InChI=1S/C23H36O7/c1-13-7-8-16-5-4-6-20(30-23(29)14(2)15(3)24)22(16)19(13)10-9-17(25)11-18(26)12-21(27)28/h5,7-8,13-15,17-20,22,24-26H,4,6,9-12H2,1-3H3,(H,27,28)/t13-,14-,15?,17+,18+,19-,20-,22-/m0/s1.
What are the key properties of (3R,5R)-7-[(1S,2S,8S,8aR)-8-[(2S)-3-hydroxy-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-[(2S)-3-hydroxy-2-methylbutanoyl]oxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 424.53 g/mol, XLogP of 2.44, 10 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,8S,8aR)-8-[(2S)-3-hydroxy-2-methylbutanoyl]oxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 10137177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).