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

C26H34O5S2 — CID 54677053

IUPAC5-(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-2-propan-2-yl-3H-pyran-6-one
SMILESCc1cc(SC2=C(O)CC(CCc3ccc(CO)s3)(C(C)C)OC2=O)c(C(C)(C)C)cc1O
InChIInChI=1S/C26H34O5S2/c1-15(2)26(10-9-17-7-8-18(14-27)32-17)13-21(29)23(24(30)31-26)33-22-11-16(3)20(28)12-19(22)25(4,5)6/h7-8,11-12,15,27-29H,9-10,13-14H2,1-6H3
InChIKeyWOKUTPZJRIKMSU-UHFFFAOYSA-N
MW490.69 g/mol
LogP6.39
Rot. Bonds7

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

5-(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-2-propan-2-yl-3H-pyran-6-one (PubChem CID 54677053) has the molecular formula C26H34O5S2 and a molecular weight of 490.69 g/mol. Its IUPAC name is 5-(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-2-propan-2-yl-3H-pyran-6-one.

Molecular Properties

Compound Name5-(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-2-propan-2-yl-3H-pyran-6-one
PubChem CID54677053
Molecular FormulaC26H34O5S2
Molecular Weight490.69 g/mol
Exact Mass490.18
IUPAC Name5-(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-2-propan-2-yl-3H-pyran-6-one
SMILESCc1cc(SC2=C(O)CC(CCc3ccc(CO)s3)(C(C)C)OC2=O)c(C(C)(C)C)cc1O
InChIInChI=1S/C26H34O5S2/c1-15(2)26(10-9-17-7-8-18(14-27)32-17)13-21(29)23(24(30)31-26)33-22-11-16(3)20(28)12-19(22)25(4,5)6/h7-8,11-12,15,27-29H,9-10,13-14H2,1-6H3
InChIKeyWOKUTPZJRIKMSU-UHFFFAOYSA-N
XLogP6.39
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.69
LogP ≤ 56.39
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-hydroxy-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-2-propan-2-yl-3H-pyran-6-one?
The IUPAC name of 5-(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-2-propan-2-yl-3H-pyran-6-one (CID 54677053) is 5-(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-2-propan-2-yl-3H-pyran-6-one.
What is the SMILES notation for 5-(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-2-propan-2-yl-3H-pyran-6-one?
The canonical SMILES for 5-(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-2-propan-2-yl-3H-pyran-6-one is Cc1cc(SC2=C(O)CC(CCc3ccc(CO)s3)(C(C)C)OC2=O)c(C(C)(C)C)cc1O.
What is the InChIKey of 5-(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-2-propan-2-yl-3H-pyran-6-one?
The InChIKey is WOKUTPZJRIKMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O5S2/c1-15(2)26(10-9-17-7-8-18(14-27)32-17)13-21(29)23(24(30)31-26)33-22-11-16(3)20(28)12-19(22)25(4,5)6/h7-8,11-12,15,27-29H,9-10,13-14H2,1-6H3.
What are the key properties of 5-(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-2-propan-2-yl-3H-pyran-6-one?
5-(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-2-propan-2-yl-3H-pyran-6-one has a molecular weight of 490.69 g/mol, XLogP of 6.39, 7 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-hydroxy-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-2-propan-2-yl-3H-pyran-6-one is sourced from PubChem (CID 54677053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).