5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-[5-(hydroxymethyl)thiophen-3-yl]ethyl]-2-propan-2-yl-3H-pyran-6-one

C27H36O5S2 — CID 54677006

IUPAC5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-[5-(hydroxymethyl)thiophen-3-yl]ethyl]-2-propan-2-yl-3H-pyran-6-one
SMILESCc1cc(SC2=C(O)CC(CCc3csc(CO)c3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO
InChIInChI=1S/C27H36O5S2/c1-16(2)27(8-7-18-10-20(14-29)33-15-18)12-22(30)24(25(31)32-27)34-23-9-17(3)19(13-28)11-21(23)26(4,5)6/h9-11,15-16,28-30H,7-8,12-14H2,1-6H3
InChIKeyLFWJSQYMVWMDBK-UHFFFAOYSA-N
MW504.71 g/mol
LogP6.17
Rot. Bonds8

About 5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-[5-(hydroxymethyl)thiophen-3-yl]ethyl]-2-propan-2-yl-3H-pyran-6-one

5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-[5-(hydroxymethyl)thiophen-3-yl]ethyl]-2-propan-2-yl-3H-pyran-6-one (PubChem CID 54677006) has the molecular formula C27H36O5S2 and a molecular weight of 504.71 g/mol. Its IUPAC name is 5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-[5-(hydroxymethyl)thiophen-3-yl]ethyl]-2-propan-2-yl-3H-pyran-6-one.

Molecular Properties

Compound Name5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-[5-(hydroxymethyl)thiophen-3-yl]ethyl]-2-propan-2-yl-3H-pyran-6-one
PubChem CID54677006
Molecular FormulaC27H36O5S2
Molecular Weight504.71 g/mol
Exact Mass504.20
IUPAC Name5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-[5-(hydroxymethyl)thiophen-3-yl]ethyl]-2-propan-2-yl-3H-pyran-6-one
SMILESCc1cc(SC2=C(O)CC(CCc3csc(CO)c3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO
InChIInChI=1S/C27H36O5S2/c1-16(2)27(8-7-18-10-20(14-29)33-15-18)12-22(30)24(25(31)32-27)34-23-9-17(3)19(13-28)11-21(23)26(4,5)6/h9-11,15-16,28-30H,7-8,12-14H2,1-6H3
InChIKeyLFWJSQYMVWMDBK-UHFFFAOYSA-N
XLogP6.17
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.71
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-[5-(hydroxymethyl)thiophen-3-yl]ethyl]-2-propan-2-yl-3H-pyran-6-one?
The IUPAC name of 5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-[5-(hydroxymethyl)thiophen-3-yl]ethyl]-2-propan-2-yl-3H-pyran-6-one (CID 54677006) is 5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-[5-(hydroxymethyl)thiophen-3-yl]ethyl]-2-propan-2-yl-3H-pyran-6-one.
What is the SMILES notation for 5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-[5-(hydroxymethyl)thiophen-3-yl]ethyl]-2-propan-2-yl-3H-pyran-6-one?
The canonical SMILES for 5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-[5-(hydroxymethyl)thiophen-3-yl]ethyl]-2-propan-2-yl-3H-pyran-6-one is Cc1cc(SC2=C(O)CC(CCc3csc(CO)c3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO.
What is the InChIKey of 5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-[5-(hydroxymethyl)thiophen-3-yl]ethyl]-2-propan-2-yl-3H-pyran-6-one?
The InChIKey is LFWJSQYMVWMDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O5S2/c1-16(2)27(8-7-18-10-20(14-29)33-15-18)12-22(30)24(25(31)32-27)34-23-9-17(3)19(13-28)11-21(23)26(4,5)6/h9-11,15-16,28-30H,7-8,12-14H2,1-6H3.
What are the key properties of 5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-[5-(hydroxymethyl)thiophen-3-yl]ethyl]-2-propan-2-yl-3H-pyran-6-one?
5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-[5-(hydroxymethyl)thiophen-3-yl]ethyl]-2-propan-2-yl-3H-pyran-6-one has a molecular weight of 504.71 g/mol, XLogP of 6.17, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-[5-(hydroxymethyl)thiophen-3-yl]ethyl]-2-propan-2-yl-3H-pyran-6-one is sourced from PubChem (CID 54677006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).