[(1S,3R)-3,7-dimethyl-8-[2-[(2R)-4-[(2-methylpropan-2-yl)oxy]-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;methylsulfanylmethane

C31H52O5S — CID 142088109

IUPAC[(1S,3R)-3,7-dimethyl-8-[2-[(2R)-4-[(2-methylpropan-2-yl)oxy]-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;methylsulfanylmethane
SMILESCCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=CC(C)C(CC[C@@H]3CC(OC(C)(C)C)CC(=O)O3)C21.CSC
InChIInChI=1S/C29H46O5.C2H6S/c1-9-29(7,8)27(31)33-24-15-18(2)14-20-11-10-19(3)23(26(20)24)13-12-21-16-22(17-25(30)32-21)34-28(4,5)6;1-3-2/h10-11,14,18-19,21-24,26H,9,12-13,15-17H2,1-8H3;1-2H3/t18-,19?,21+,22?,23?,24-,26?;/m0./s1
InChIKeyQIKVZPGAQZCSOF-PYZFKJLMSA-N
MW536.82 g/mol
LogP7.39
Rot. Bonds7

About [(1S,3R)-3,7-dimethyl-8-[2-[(2R)-4-[(2-methylpropan-2-yl)oxy]-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;methylsulfanylmethane

[(1S,3R)-3,7-dimethyl-8-[2-[(2R)-4-[(2-methylpropan-2-yl)oxy]-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;methylsulfanylmethane (PubChem CID 142088109) has the molecular formula C31H52O5S and a molecular weight of 536.82 g/mol. Its IUPAC name is [(1S,3R)-3,7-dimethyl-8-[2-[(2R)-4-[(2-methylpropan-2-yl)oxy]-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;methylsulfanylmethane.

Molecular Properties

Compound Name[(1S,3R)-3,7-dimethyl-8-[2-[(2R)-4-[(2-methylpropan-2-yl)oxy]-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;methylsulfanylmethane
PubChem CID142088109
Molecular FormulaC31H52O5S
Molecular Weight536.82 g/mol
Exact Mass536.35
IUPAC Name[(1S,3R)-3,7-dimethyl-8-[2-[(2R)-4-[(2-methylpropan-2-yl)oxy]-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;methylsulfanylmethane
SMILESCCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=CC(C)C(CC[C@@H]3CC(OC(C)(C)C)CC(=O)O3)C21.CSC
InChIInChI=1S/C29H46O5.C2H6S/c1-9-29(7,8)27(31)33-24-15-18(2)14-20-11-10-19(3)23(26(20)24)13-12-21-16-22(17-25(30)32-21)34-28(4,5)6;1-3-2/h10-11,14,18-19,21-24,26H,9,12-13,15-17H2,1-8H3;1-2H3/t18-,19?,21+,22?,23?,24-,26?;/m0./s1
InChIKeyQIKVZPGAQZCSOF-PYZFKJLMSA-N
XLogP7.39
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.82
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1S,3R)-3,7-dimethyl-8-[2-[(2R)-4-[(2-methylpropan-2-yl)oxy]-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;methylsulfanylmethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3,7-dimethyl-8-[2-[(2R)-4-[(2-methylpropan-2-yl)oxy]-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;methylsulfanylmethane?
The IUPAC name of [(1S,3R)-3,7-dimethyl-8-[2-[(2R)-4-[(2-methylpropan-2-yl)oxy]-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;methylsulfanylmethane (CID 142088109) is [(1S,3R)-3,7-dimethyl-8-[2-[(2R)-4-[(2-methylpropan-2-yl)oxy]-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;methylsulfanylmethane.
What is the SMILES notation for [(1S,3R)-3,7-dimethyl-8-[2-[(2R)-4-[(2-methylpropan-2-yl)oxy]-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;methylsulfanylmethane?
The canonical SMILES for [(1S,3R)-3,7-dimethyl-8-[2-[(2R)-4-[(2-methylpropan-2-yl)oxy]-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;methylsulfanylmethane is CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=CC(C)C(CC[C@@H]3CC(OC(C)(C)C)CC(=O)O3)C21.CSC.
What is the InChIKey of [(1S,3R)-3,7-dimethyl-8-[2-[(2R)-4-[(2-methylpropan-2-yl)oxy]-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;methylsulfanylmethane?
The InChIKey is QIKVZPGAQZCSOF-PYZFKJLMSA-N. The full InChI is InChI=1S/C29H46O5.C2H6S/c1-9-29(7,8)27(31)33-24-15-18(2)14-20-11-10-19(3)23(26(20)24)13-12-21-16-22(17-25(30)32-21)34-28(4,5)6;1-3-2/h10-11,14,18-19,21-24,26H,9,12-13,15-17H2,1-8H3;1-2H3/t18-,19?,21+,22?,23?,24-,26?;/m0./s1.
What are the key properties of [(1S,3R)-3,7-dimethyl-8-[2-[(2R)-4-[(2-methylpropan-2-yl)oxy]-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;methylsulfanylmethane?
[(1S,3R)-3,7-dimethyl-8-[2-[(2R)-4-[(2-methylpropan-2-yl)oxy]-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;methylsulfanylmethane has a molecular weight of 536.82 g/mol, XLogP of 7.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3,7-dimethyl-8-[2-[(2R)-4-[(2-methylpropan-2-yl)oxy]-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;methylsulfanylmethane is sourced from PubChem (CID 142088109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).