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

C25H40O9 — CID 67846536

IUPAC(3R,5R)-7-[(1S,2R,6S,8S,8aR)-6-hydroxy-8-[3-methoxy-2-(methoxymethyl)-2-methylpropanoyl]oxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
SMILESCOCC(C)(COC)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/C25H40O9/c1-15-5-6-16-9-18(27)11-21(34-24(31)25(2,13-32-3)14-33-4)23(16)20(15)8-7-17(26)10-19(28)12-22(29)30/h5-6,9,15,17-21,23,26-28H,7-8,10-14H2,1-4H3,(H,29,30)/t15-,17-,18-,19-,20+,21+,23+/m1/s1
InChIKeyBRZWDLKEHHLXMX-XLSDMWGWSA-N
MW484.59 g/mol
LogP1.69
Rot. Bonds13

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

(3R,5R)-7-[(1S,2R,6S,8S,8aR)-6-hydroxy-8-[3-methoxy-2-(methoxymethyl)-2-methylpropanoyl]oxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 67846536) has the molecular formula C25H40O9 and a molecular weight of 484.59 g/mol. Its IUPAC name is (3R,5R)-7-[(1S,2R,6S,8S,8aR)-6-hydroxy-8-[3-methoxy-2-(methoxymethyl)-2-methylpropanoyl]oxy-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)-6-hydroxy-8-[3-methoxy-2-(methoxymethyl)-2-methylpropanoyl]oxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
PubChem CID67846536
Molecular FormulaC25H40O9
Molecular Weight484.59 g/mol
Exact Mass484.27
IUPAC Name(3R,5R)-7-[(1S,2R,6S,8S,8aR)-6-hydroxy-8-[3-methoxy-2-(methoxymethyl)-2-methylpropanoyl]oxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
SMILESCOCC(C)(COC)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/C25H40O9/c1-15-5-6-16-9-18(27)11-21(34-24(31)25(2,13-32-3)14-33-4)23(16)20(15)8-7-17(26)10-19(28)12-22(29)30/h5-6,9,15,17-21,23,26-28H,7-8,10-14H2,1-4H3,(H,29,30)/t15-,17-,18-,19-,20+,21+,23+/m1/s1
InChIKeyBRZWDLKEHHLXMX-XLSDMWGWSA-N
XLogP1.69
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3R,5R)-7-[(1S,2R,6S,8S,8aR)-6-hydroxy-8-[3-methoxy-2-(methoxymethyl)-2-methylpropanoyl]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,2R,6S,8S,8aR)-6-hydroxy-8-[3-methoxy-2-(methoxymethyl)-2-methylpropanoyl]oxy-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)-6-hydroxy-8-[3-methoxy-2-(methoxymethyl)-2-methylpropanoyl]oxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid (CID 67846536) is (3R,5R)-7-[(1S,2R,6S,8S,8aR)-6-hydroxy-8-[3-methoxy-2-(methoxymethyl)-2-methylpropanoyl]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,2R,6S,8S,8aR)-6-hydroxy-8-[3-methoxy-2-(methoxymethyl)-2-methylpropanoyl]oxy-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)-6-hydroxy-8-[3-methoxy-2-(methoxymethyl)-2-methylpropanoyl]oxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid is COCC(C)(COC)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)-6-hydroxy-8-[3-methoxy-2-(methoxymethyl)-2-methylpropanoyl]oxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid?
The InChIKey is BRZWDLKEHHLXMX-XLSDMWGWSA-N. The full InChI is InChI=1S/C25H40O9/c1-15-5-6-16-9-18(27)11-21(34-24(31)25(2,13-32-3)14-33-4)23(16)20(15)8-7-17(26)10-19(28)12-22(29)30/h5-6,9,15,17-21,23,26-28H,7-8,10-14H2,1-4H3,(H,29,30)/t15-,17-,18-,19-,20+,21+,23+/m1/s1.
What are the key properties of (3R,5R)-7-[(1S,2R,6S,8S,8aR)-6-hydroxy-8-[3-methoxy-2-(methoxymethyl)-2-methylpropanoyl]oxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid?
(3R,5R)-7-[(1S,2R,6S,8S,8aR)-6-hydroxy-8-[3-methoxy-2-(methoxymethyl)-2-methylpropanoyl]oxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 484.59 g/mol, XLogP of 1.69, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-7-[(1S,2R,6S,8S,8aR)-6-hydroxy-8-[3-methoxy-2-(methoxymethyl)-2-methylpropanoyl]oxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 67846536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).