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

C24H38O6 — CID 18666321

IUPAC(3R,5R)-7-[(1S,2S,8S,8aR)-2-methyl-8-[(2S)-2-methylpentanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
SMILESCCC[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/C24H38O6/c1-4-6-16(3)24(29)30-21-8-5-7-17-10-9-15(2)20(23(17)21)12-11-18(25)13-19(26)14-22(27)28/h7,9-10,15-16,18-21,23,25-26H,4-6,8,11-14H2,1-3H3,(H,27,28)/t15-,16-,18+,19+,20-,21-,23-/m0/s1
InChIKeyRIWOBFZXYWARHX-HGQWONQESA-N
MW422.56 g/mol
LogP3.86
Rot. Bonds11

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

(3R,5R)-7-[(1S,2S,8S,8aR)-2-methyl-8-[(2S)-2-methylpentanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 18666321) has the molecular formula C24H38O6 and a molecular weight of 422.56 g/mol. Its IUPAC name is (3R,5R)-7-[(1S,2S,8S,8aR)-2-methyl-8-[(2S)-2-methylpentanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

Compound Name(3R,5R)-7-[(1S,2S,8S,8aR)-2-methyl-8-[(2S)-2-methylpentanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
PubChem CID18666321
Molecular FormulaC24H38O6
Molecular Weight422.56 g/mol
Exact Mass422.27
IUPAC Name(3R,5R)-7-[(1S,2S,8S,8aR)-2-methyl-8-[(2S)-2-methylpentanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
SMILESCCC[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/C24H38O6/c1-4-6-16(3)24(29)30-21-8-5-7-17-10-9-15(2)20(23(17)21)12-11-18(25)13-19(26)14-22(27)28/h7,9-10,15-16,18-21,23,25-26H,4-6,8,11-14H2,1-3H3,(H,27,28)/t15-,16-,18+,19+,20-,21-,23-/m0/s1
InChIKeyRIWOBFZXYWARHX-HGQWONQESA-N
XLogP3.86
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R,5R)-7-[(1S,2S,8S,8aR)-2-methyl-8-[(2S)-2-methylpentanoyl]oxy-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)-2-methyl-8-[(2S)-2-methylpentanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid?
The IUPAC name of (3R,5R)-7-[(1S,2S,8S,8aR)-2-methyl-8-[(2S)-2-methylpentanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid (CID 18666321) is (3R,5R)-7-[(1S,2S,8S,8aR)-2-methyl-8-[(2S)-2-methylpentanoyl]oxy-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)-2-methyl-8-[(2S)-2-methylpentanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid?
The canonical SMILES for (3R,5R)-7-[(1S,2S,8S,8aR)-2-methyl-8-[(2S)-2-methylpentanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid is CCC[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)-2-methyl-8-[(2S)-2-methylpentanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid?
The InChIKey is RIWOBFZXYWARHX-HGQWONQESA-N. The full InChI is InChI=1S/C24H38O6/c1-4-6-16(3)24(29)30-21-8-5-7-17-10-9-15(2)20(23(17)21)12-11-18(25)13-19(26)14-22(27)28/h7,9-10,15-16,18-21,23,25-26H,4-6,8,11-14H2,1-3H3,(H,27,28)/t15-,16-,18+,19+,20-,21-,23-/m0/s1.
What are the key properties of (3R,5R)-7-[(1S,2S,8S,8aR)-2-methyl-8-[(2S)-2-methylpentanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid?
(3R,5R)-7-[(1S,2S,8S,8aR)-2-methyl-8-[(2S)-2-methylpentanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 422.56 g/mol, XLogP of 3.86, 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)-2-methyl-8-[(2S)-2-methylpentanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 18666321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).