[(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-methylsulfinylphenyl)propanoate

C31H42O6S — CID 70427705

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-methylsulfinylphenyl)propanoate
SMILESC[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]2[C@@H](OC(=O)C(C)(C)Cc2ccc(S(C)=O)cc2)C1
InChIInChI=1S/C31H42O6S/c1-19-14-22-9-6-20(2)26(13-10-24-16-23(32)17-28(33)36-24)29(22)27(15-19)37-30(34)31(3,4)18-21-7-11-25(12-8-21)38(5)35/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-,38?/m0/s1
InChIKeyDJYMRCVPWHTYSW-VLESLBENSA-N
MW542.74 g/mol
LogP5.16
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-methylsulfinylphenyl)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-methylsulfinylphenyl)propanoate (PubChem CID 70427705) has the molecular formula C31H42O6S and a molecular weight of 542.74 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-methylsulfinylphenyl)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-methylsulfinylphenyl)propanoate
PubChem CID70427705
Molecular FormulaC31H42O6S
Molecular Weight542.74 g/mol
Exact Mass542.27
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-methylsulfinylphenyl)propanoate
SMILESC[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]2[C@@H](OC(=O)C(C)(C)Cc2ccc(S(C)=O)cc2)C1
InChIInChI=1S/C31H42O6S/c1-19-14-22-9-6-20(2)26(13-10-24-16-23(32)17-28(33)36-24)29(22)27(15-19)37-30(34)31(3,4)18-21-7-11-25(12-8-21)38(5)35/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-,38?/m0/s1
InChIKeyDJYMRCVPWHTYSW-VLESLBENSA-N
XLogP5.16
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.74
LogP ≤ 55.16
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-methylsulfinylphenyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-methylsulfinylphenyl)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-methylsulfinylphenyl)propanoate (CID 70427705) 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-methylsulfinylphenyl)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-methylsulfinylphenyl)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-methylsulfinylphenyl)propanoate is C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]2[C@@H](OC(=O)C(C)(C)Cc2ccc(S(C)=O)cc2)C1.
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-methylsulfinylphenyl)propanoate?
The InChIKey is DJYMRCVPWHTYSW-VLESLBENSA-N. The full InChI is InChI=1S/C31H42O6S/c1-19-14-22-9-6-20(2)26(13-10-24-16-23(32)17-28(33)36-24)29(22)27(15-19)37-30(34)31(3,4)18-21-7-11-25(12-8-21)38(5)35/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-,38?/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-methylsulfinylphenyl)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-methylsulfinylphenyl)propanoate has a molecular weight of 542.74 g/mol, XLogP of 5.16, 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-methylsulfinylphenyl)propanoate is sourced from PubChem (CID 70427705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).