methyl 1-hydroxy-4a-methyl-8-oxo-4-phenylsulfanyl-7-propan-2-yl-3,4,5,6,7,8a-hexahydro-2H-naphthalene-1-carboxylate

C22H30O4S — CID 5249760

IUPACmethyl 1-hydroxy-4a-methyl-8-oxo-4-phenylsulfanyl-7-propan-2-yl-3,4,5,6,7,8a-hexahydro-2H-naphthalene-1-carboxylate
SMILESCOC(=O)C1(O)CCC(Sc2ccccc2)C2(C)CCC(C(C)C)C(=O)C12
InChIInChI=1S/C22H30O4S/c1-14(2)16-10-12-21(3)17(27-15-8-6-5-7-9-15)11-13-22(25,20(24)26-4)19(21)18(16)23/h5-9,14,16-17,19,25H,10-13H2,1-4H3
InChIKeyAKQKJFJUWQSXPD-UHFFFAOYSA-N
MW390.55 g/mol
LogP4.10
Rot. Bonds4

About methyl 1-hydroxy-4a-methyl-8-oxo-4-phenylsulfanyl-7-propan-2-yl-3,4,5,6,7,8a-hexahydro-2H-naphthalene-1-carboxylate

methyl 1-hydroxy-4a-methyl-8-oxo-4-phenylsulfanyl-7-propan-2-yl-3,4,5,6,7,8a-hexahydro-2H-naphthalene-1-carboxylate (PubChem CID 5249760) has the molecular formula C22H30O4S and a molecular weight of 390.55 g/mol. Its IUPAC name is methyl 1-hydroxy-4a-methyl-8-oxo-4-phenylsulfanyl-7-propan-2-yl-3,4,5,6,7,8a-hexahydro-2H-naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-hydroxy-4a-methyl-8-oxo-4-phenylsulfanyl-7-propan-2-yl-3,4,5,6,7,8a-hexahydro-2H-naphthalene-1-carboxylate
PubChem CID5249760
Molecular FormulaC22H30O4S
Molecular Weight390.55 g/mol
Exact Mass390.19
IUPAC Namemethyl 1-hydroxy-4a-methyl-8-oxo-4-phenylsulfanyl-7-propan-2-yl-3,4,5,6,7,8a-hexahydro-2H-naphthalene-1-carboxylate
SMILESCOC(=O)C1(O)CCC(Sc2ccccc2)C2(C)CCC(C(C)C)C(=O)C12
InChIInChI=1S/C22H30O4S/c1-14(2)16-10-12-21(3)17(27-15-8-6-5-7-9-15)11-13-22(25,20(24)26-4)19(21)18(16)23/h5-9,14,16-17,19,25H,10-13H2,1-4H3
InChIKeyAKQKJFJUWQSXPD-UHFFFAOYSA-N
XLogP4.10
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-hydroxy-4a-methyl-8-oxo-4-phenylsulfanyl-7-propan-2-yl-3,4,5,6,7,8a-hexahydro-2H-naphthalene-1-carboxylate?
The IUPAC name of methyl 1-hydroxy-4a-methyl-8-oxo-4-phenylsulfanyl-7-propan-2-yl-3,4,5,6,7,8a-hexahydro-2H-naphthalene-1-carboxylate (CID 5249760) is methyl 1-hydroxy-4a-methyl-8-oxo-4-phenylsulfanyl-7-propan-2-yl-3,4,5,6,7,8a-hexahydro-2H-naphthalene-1-carboxylate.
What is the SMILES notation for methyl 1-hydroxy-4a-methyl-8-oxo-4-phenylsulfanyl-7-propan-2-yl-3,4,5,6,7,8a-hexahydro-2H-naphthalene-1-carboxylate?
The canonical SMILES for methyl 1-hydroxy-4a-methyl-8-oxo-4-phenylsulfanyl-7-propan-2-yl-3,4,5,6,7,8a-hexahydro-2H-naphthalene-1-carboxylate is COC(=O)C1(O)CCC(Sc2ccccc2)C2(C)CCC(C(C)C)C(=O)C12.
What is the InChIKey of methyl 1-hydroxy-4a-methyl-8-oxo-4-phenylsulfanyl-7-propan-2-yl-3,4,5,6,7,8a-hexahydro-2H-naphthalene-1-carboxylate?
The InChIKey is AKQKJFJUWQSXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O4S/c1-14(2)16-10-12-21(3)17(27-15-8-6-5-7-9-15)11-13-22(25,20(24)26-4)19(21)18(16)23/h5-9,14,16-17,19,25H,10-13H2,1-4H3.
What are the key properties of methyl 1-hydroxy-4a-methyl-8-oxo-4-phenylsulfanyl-7-propan-2-yl-3,4,5,6,7,8a-hexahydro-2H-naphthalene-1-carboxylate?
methyl 1-hydroxy-4a-methyl-8-oxo-4-phenylsulfanyl-7-propan-2-yl-3,4,5,6,7,8a-hexahydro-2H-naphthalene-1-carboxylate has a molecular weight of 390.55 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-hydroxy-4a-methyl-8-oxo-4-phenylsulfanyl-7-propan-2-yl-3,4,5,6,7,8a-hexahydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 5249760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).