[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethyl-3-(4-methylsulfanylphenyl)propanoate

C31H42O5S — CID 70428457

IUPAC[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethyl-3-(4-methylsulfanylphenyl)propanoate
SMILESCSc1ccc(CC(C)(C)C(=O)O[C@H]2C[C@@H](C)C=C3C=C[C@H](C)[C@H](CC[C@@H]4C[C@@H](O)CC(=O)O4)[C@H]32)cc1
InChIInChI=1S/C31H42O5S/c1-19-14-22-9-6-20(2)26(13-10-24-16-23(32)17-28(33)35-24)29(22)27(15-19)36-30(34)31(3,4)18-21-7-11-25(37-5)12-8-21/h6-9,11-12,14,19-20,23-24,26-27,29,32H,10,13,15-18H2,1-5H3/t19-,20-,23+,24+,26-,27-,29-/m0/s1
InChIKeyIQEQHSJIFDEGTA-FLIURIMZSA-N
MW526.74 g/mol
LogP6.14
Rot. Bonds8

About [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethyl-3-(4-methylsulfanylphenyl)propanoate

[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethyl-3-(4-methylsulfanylphenyl)propanoate (PubChem CID 70428457) has the molecular formula C31H42O5S and a molecular weight of 526.74 g/mol. Its IUPAC name is [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethyl-3-(4-methylsulfanylphenyl)propanoate.

Molecular Properties

Compound Name[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethyl-3-(4-methylsulfanylphenyl)propanoate
PubChem CID70428457
Molecular FormulaC31H42O5S
Molecular Weight526.74 g/mol
Exact Mass526.28
IUPAC Name[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethyl-3-(4-methylsulfanylphenyl)propanoate
SMILESCSc1ccc(CC(C)(C)C(=O)O[C@H]2C[C@@H](C)C=C3C=C[C@H](C)[C@H](CC[C@@H]4C[C@@H](O)CC(=O)O4)[C@H]32)cc1
InChIInChI=1S/C31H42O5S/c1-19-14-22-9-6-20(2)26(13-10-24-16-23(32)17-28(33)35-24)29(22)27(15-19)36-30(34)31(3,4)18-21-7-11-25(37-5)12-8-21/h6-9,11-12,14,19-20,23-24,26-27,29,32H,10,13,15-18H2,1-5H3/t19-,20-,23+,24+,26-,27-,29-/m0/s1
InChIKeyIQEQHSJIFDEGTA-FLIURIMZSA-N
XLogP6.14
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.74
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethyl-3-(4-methylsulfanylphenyl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethyl-3-(4-methylsulfanylphenyl)propanoate?
The IUPAC name of [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethyl-3-(4-methylsulfanylphenyl)propanoate (CID 70428457) is [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethyl-3-(4-methylsulfanylphenyl)propanoate.
What is the SMILES notation for [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethyl-3-(4-methylsulfanylphenyl)propanoate?
The canonical SMILES for [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethyl-3-(4-methylsulfanylphenyl)propanoate is CSc1ccc(CC(C)(C)C(=O)O[C@H]2C[C@@H](C)C=C3C=C[C@H](C)[C@H](CC[C@@H]4C[C@@H](O)CC(=O)O4)[C@H]32)cc1.
What is the InChIKey of [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethyl-3-(4-methylsulfanylphenyl)propanoate?
The InChIKey is IQEQHSJIFDEGTA-FLIURIMZSA-N. The full InChI is InChI=1S/C31H42O5S/c1-19-14-22-9-6-20(2)26(13-10-24-16-23(32)17-28(33)35-24)29(22)27(15-19)36-30(34)31(3,4)18-21-7-11-25(37-5)12-8-21/h6-9,11-12,14,19-20,23-24,26-27,29,32H,10,13,15-18H2,1-5H3/t19-,20-,23+,24+,26-,27-,29-/m0/s1.
What are the key properties of [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethyl-3-(4-methylsulfanylphenyl)propanoate?
[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethyl-3-(4-methylsulfanylphenyl)propanoate has a molecular weight of 526.74 g/mol, XLogP of 6.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethyl-3-(4-methylsulfanylphenyl)propanoate is sourced from PubChem (CID 70428457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).