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

C25H38O6S — CID 18647007

IUPAC(3R,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-(1-methylsulfanylcyclobutanecarbonyl)oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
SMILESCSC1(C(=O)O[C@H]2C[C@@H](C)C=C3C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]32)CCC1
InChIInChI=1S/C25H38O6S/c1-15-11-17-6-5-16(2)20(8-7-18(26)13-19(27)14-22(28)29)23(17)21(12-15)31-24(30)25(32-3)9-4-10-25/h5-6,11,15-16,18-21,23,26-27H,4,7-10,12-14H2,1-3H3,(H,28,29)/t15-,16-,18+,19+,20-,21-,23-/m0/s1
InChIKeyRGWNUBSWXAUFAB-HGQWONQESA-N
MW466.64 g/mol
LogP3.96
Rot. Bonds10

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

(3R,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-(1-methylsulfanylcyclobutanecarbonyl)oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 18647007) has the molecular formula C25H38O6S and a molecular weight of 466.64 g/mol. Its IUPAC name is (3R,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-(1-methylsulfanylcyclobutanecarbonyl)oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

Compound Name(3R,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-(1-methylsulfanylcyclobutanecarbonyl)oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
PubChem CID18647007
Molecular FormulaC25H38O6S
Molecular Weight466.64 g/mol
Exact Mass466.24
IUPAC Name(3R,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-(1-methylsulfanylcyclobutanecarbonyl)oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
SMILESCSC1(C(=O)O[C@H]2C[C@@H](C)C=C3C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]32)CCC1
InChIInChI=1S/C25H38O6S/c1-15-11-17-6-5-16(2)20(8-7-18(26)13-19(27)14-22(28)29)23(17)21(12-15)31-24(30)25(32-3)9-4-10-25/h5-6,11,15-16,18-21,23,26-27H,4,7-10,12-14H2,1-3H3,(H,28,29)/t15-,16-,18+,19+,20-,21-,23-/m0/s1
InChIKeyRGWNUBSWXAUFAB-HGQWONQESA-N
XLogP3.96
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.64
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-(1-methylsulfanylcyclobutanecarbonyl)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,6R,8S,8aR)-2,6-dimethyl-8-(1-methylsulfanylcyclobutanecarbonyl)oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid?
The IUPAC name of (3R,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-(1-methylsulfanylcyclobutanecarbonyl)oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid (CID 18647007) is (3R,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-(1-methylsulfanylcyclobutanecarbonyl)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,6R,8S,8aR)-2,6-dimethyl-8-(1-methylsulfanylcyclobutanecarbonyl)oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid?
The canonical SMILES for (3R,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-(1-methylsulfanylcyclobutanecarbonyl)oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid is CSC1(C(=O)O[C@H]2C[C@@H](C)C=C3C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]32)CCC1.
What is the InChIKey of (3R,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-(1-methylsulfanylcyclobutanecarbonyl)oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid?
The InChIKey is RGWNUBSWXAUFAB-HGQWONQESA-N. The full InChI is InChI=1S/C25H38O6S/c1-15-11-17-6-5-16(2)20(8-7-18(26)13-19(27)14-22(28)29)23(17)21(12-15)31-24(30)25(32-3)9-4-10-25/h5-6,11,15-16,18-21,23,26-27H,4,7-10,12-14H2,1-3H3,(H,28,29)/t15-,16-,18+,19+,20-,21-,23-/m0/s1.
What are the key properties of (3R,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-(1-methylsulfanylcyclobutanecarbonyl)oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid?
(3R,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-(1-methylsulfanylcyclobutanecarbonyl)oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 466.64 g/mol, XLogP of 3.96, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-(1-methylsulfanylcyclobutanecarbonyl)oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 18647007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).