[(1S,3S)-3-hydroxy-1-(4-methoxyphenyl)-4-methylpentyl] 4-(1,3-dithian-2-yl)butanoate

C21H32O4S2 — CID 101223506

IUPAC[(1S,3S)-3-hydroxy-1-(4-methoxyphenyl)-4-methylpentyl] 4-(1,3-dithian-2-yl)butanoate
SMILESCOc1ccc([C@H](C[C@H](O)C(C)C)OC(=O)CCCC2SCCCS2)cc1
InChIInChI=1S/C21H32O4S2/c1-15(2)18(22)14-19(16-8-10-17(24-3)11-9-16)25-20(23)6-4-7-21-26-12-5-13-27-21/h8-11,15,18-19,21-22H,4-7,12-14H2,1-3H3/t18-,19-/m0/s1
InChIKeyXSQWMYBQTGRBFI-OALUTQOASA-N
MW412.62 g/mol
LogP5.05
Rot. Bonds10

About [(1S,3S)-3-hydroxy-1-(4-methoxyphenyl)-4-methylpentyl] 4-(1,3-dithian-2-yl)butanoate

[(1S,3S)-3-hydroxy-1-(4-methoxyphenyl)-4-methylpentyl] 4-(1,3-dithian-2-yl)butanoate (PubChem CID 101223506) has the molecular formula C21H32O4S2 and a molecular weight of 412.62 g/mol. Its IUPAC name is [(1S,3S)-3-hydroxy-1-(4-methoxyphenyl)-4-methylpentyl] 4-(1,3-dithian-2-yl)butanoate.

Molecular Properties

Compound Name[(1S,3S)-3-hydroxy-1-(4-methoxyphenyl)-4-methylpentyl] 4-(1,3-dithian-2-yl)butanoate
PubChem CID101223506
Molecular FormulaC21H32O4S2
Molecular Weight412.62 g/mol
Exact Mass412.17
IUPAC Name[(1S,3S)-3-hydroxy-1-(4-methoxyphenyl)-4-methylpentyl] 4-(1,3-dithian-2-yl)butanoate
SMILESCOc1ccc([C@H](C[C@H](O)C(C)C)OC(=O)CCCC2SCCCS2)cc1
InChIInChI=1S/C21H32O4S2/c1-15(2)18(22)14-19(16-8-10-17(24-3)11-9-16)25-20(23)6-4-7-21-26-12-5-13-27-21/h8-11,15,18-19,21-22H,4-7,12-14H2,1-3H3/t18-,19-/m0/s1
InChIKeyXSQWMYBQTGRBFI-OALUTQOASA-N
XLogP5.05
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.62
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S)-3-hydroxy-1-(4-methoxyphenyl)-4-methylpentyl] 4-(1,3-dithian-2-yl)butanoate?
The IUPAC name of [(1S,3S)-3-hydroxy-1-(4-methoxyphenyl)-4-methylpentyl] 4-(1,3-dithian-2-yl)butanoate (CID 101223506) is [(1S,3S)-3-hydroxy-1-(4-methoxyphenyl)-4-methylpentyl] 4-(1,3-dithian-2-yl)butanoate.
What is the SMILES notation for [(1S,3S)-3-hydroxy-1-(4-methoxyphenyl)-4-methylpentyl] 4-(1,3-dithian-2-yl)butanoate?
The canonical SMILES for [(1S,3S)-3-hydroxy-1-(4-methoxyphenyl)-4-methylpentyl] 4-(1,3-dithian-2-yl)butanoate is COc1ccc([C@H](C[C@H](O)C(C)C)OC(=O)CCCC2SCCCS2)cc1.
What is the InChIKey of [(1S,3S)-3-hydroxy-1-(4-methoxyphenyl)-4-methylpentyl] 4-(1,3-dithian-2-yl)butanoate?
The InChIKey is XSQWMYBQTGRBFI-OALUTQOASA-N. The full InChI is InChI=1S/C21H32O4S2/c1-15(2)18(22)14-19(16-8-10-17(24-3)11-9-16)25-20(23)6-4-7-21-26-12-5-13-27-21/h8-11,15,18-19,21-22H,4-7,12-14H2,1-3H3/t18-,19-/m0/s1.
What are the key properties of [(1S,3S)-3-hydroxy-1-(4-methoxyphenyl)-4-methylpentyl] 4-(1,3-dithian-2-yl)butanoate?
[(1S,3S)-3-hydroxy-1-(4-methoxyphenyl)-4-methylpentyl] 4-(1,3-dithian-2-yl)butanoate has a molecular weight of 412.62 g/mol, XLogP of 5.05, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-3-hydroxy-1-(4-methoxyphenyl)-4-methylpentyl] 4-(1,3-dithian-2-yl)butanoate is sourced from PubChem (CID 101223506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).