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

C29H40O6S — CID 18639897

IUPAC(3R,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-(2-methyl-2-phenylsulfanylpropanoyl)oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
SMILESC[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]2[C@@H](OC(=O)C(C)(C)Sc2ccccc2)C1
InChIInChI=1S/C29H40O6S/c1-18-14-20-11-10-19(2)24(13-12-21(30)16-22(31)17-26(32)33)27(20)25(15-18)35-28(34)29(3,4)36-23-8-6-5-7-9-23/h5-11,14,18-19,21-22,24-25,27,30-31H,12-13,15-17H2,1-4H3,(H,32,33)/t18-,19-,21+,22+,24-,25-,27-/m0/s1
InChIKeyFQDCHRYQHPMDRP-NBYLKSIASA-N
MW516.70 g/mol
LogP5.24
Rot. Bonds11

About (3R,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-(2-methyl-2-phenylsulfanylpropanoyl)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-(2-methyl-2-phenylsulfanylpropanoyl)oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 18639897) has the molecular formula C29H40O6S and a molecular weight of 516.70 g/mol. Its IUPAC name is (3R,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-(2-methyl-2-phenylsulfanylpropanoyl)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-(2-methyl-2-phenylsulfanylpropanoyl)oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
PubChem CID18639897
Molecular FormulaC29H40O6S
Molecular Weight516.70 g/mol
Exact Mass516.25
IUPAC Name(3R,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-(2-methyl-2-phenylsulfanylpropanoyl)oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
SMILESC[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]2[C@@H](OC(=O)C(C)(C)Sc2ccccc2)C1
InChIInChI=1S/C29H40O6S/c1-18-14-20-11-10-19(2)24(13-12-21(30)16-22(31)17-26(32)33)27(20)25(15-18)35-28(34)29(3,4)36-23-8-6-5-7-9-23/h5-11,14,18-19,21-22,24-25,27,30-31H,12-13,15-17H2,1-4H3,(H,32,33)/t18-,19-,21+,22+,24-,25-,27-/m0/s1
InChIKeyFQDCHRYQHPMDRP-NBYLKSIASA-N
XLogP5.24
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.70
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-(2-methyl-2-phenylsulfanylpropanoyl)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-(2-methyl-2-phenylsulfanylpropanoyl)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-(2-methyl-2-phenylsulfanylpropanoyl)oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid (CID 18639897) is (3R,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-(2-methyl-2-phenylsulfanylpropanoyl)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-(2-methyl-2-phenylsulfanylpropanoyl)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-(2-methyl-2-phenylsulfanylpropanoyl)oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid is C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]2[C@@H](OC(=O)C(C)(C)Sc2ccccc2)C1.
What is the InChIKey of (3R,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-(2-methyl-2-phenylsulfanylpropanoyl)oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid?
The InChIKey is FQDCHRYQHPMDRP-NBYLKSIASA-N. The full InChI is InChI=1S/C29H40O6S/c1-18-14-20-11-10-19(2)24(13-12-21(30)16-22(31)17-26(32)33)27(20)25(15-18)35-28(34)29(3,4)36-23-8-6-5-7-9-23/h5-11,14,18-19,21-22,24-25,27,30-31H,12-13,15-17H2,1-4H3,(H,32,33)/t18-,19-,21+,22+,24-,25-,27-/m0/s1.
What are the key properties of (3R,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-(2-methyl-2-phenylsulfanylpropanoyl)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-(2-methyl-2-phenylsulfanylpropanoyl)oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 516.70 g/mol, XLogP of 5.24, 11 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-(2-methyl-2-phenylsulfanylpropanoyl)oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 18639897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).