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

C30H38O5S — CID 54713183

IUPAC5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclopentyl-4-hydroxy-2-[2-(3-hydroxyphenyl)ethyl]-3H-pyran-6-one
SMILESCc1cc(SC2=C(O)CC(CCc3cccc(O)c3)(C3CCCC3)OC2=O)c(C(C)(C)C)cc1CO
InChIInChI=1S/C30H38O5S/c1-19-14-26(24(29(2,3)4)16-21(19)18-31)36-27-25(33)17-30(35-28(27)34,22-9-5-6-10-22)13-12-20-8-7-11-23(32)15-20/h7-8,11,14-16,22,31-33H,5-6,9-10,12-13,17-18H2,1-4H3
InChIKeyRNAHYDYIOWBMRG-UHFFFAOYSA-N
MW510.70 g/mol
LogP6.86
Rot. Bonds7

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

5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclopentyl-4-hydroxy-2-[2-(3-hydroxyphenyl)ethyl]-3H-pyran-6-one (PubChem CID 54713183) has the molecular formula C30H38O5S and a molecular weight of 510.70 g/mol. Its IUPAC name is 5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclopentyl-4-hydroxy-2-[2-(3-hydroxyphenyl)ethyl]-3H-pyran-6-one.

Molecular Properties

Compound Name5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclopentyl-4-hydroxy-2-[2-(3-hydroxyphenyl)ethyl]-3H-pyran-6-one
PubChem CID54713183
Molecular FormulaC30H38O5S
Molecular Weight510.70 g/mol
Exact Mass510.24
IUPAC Name5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclopentyl-4-hydroxy-2-[2-(3-hydroxyphenyl)ethyl]-3H-pyran-6-one
SMILESCc1cc(SC2=C(O)CC(CCc3cccc(O)c3)(C3CCCC3)OC2=O)c(C(C)(C)C)cc1CO
InChIInChI=1S/C30H38O5S/c1-19-14-26(24(29(2,3)4)16-21(19)18-31)36-27-25(33)17-30(35-28(27)34,22-9-5-6-10-22)13-12-20-8-7-11-23(32)15-20/h7-8,11,14-16,22,31-33H,5-6,9-10,12-13,17-18H2,1-4H3
InChIKeyRNAHYDYIOWBMRG-UHFFFAOYSA-N
XLogP6.86
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.70
LogP ≤ 56.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclopentyl-4-hydroxy-2-[2-(3-hydroxyphenyl)ethyl]-3H-pyran-6-one?
The IUPAC name of 5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclopentyl-4-hydroxy-2-[2-(3-hydroxyphenyl)ethyl]-3H-pyran-6-one (CID 54713183) is 5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclopentyl-4-hydroxy-2-[2-(3-hydroxyphenyl)ethyl]-3H-pyran-6-one.
What is the SMILES notation for 5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclopentyl-4-hydroxy-2-[2-(3-hydroxyphenyl)ethyl]-3H-pyran-6-one?
The canonical SMILES for 5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclopentyl-4-hydroxy-2-[2-(3-hydroxyphenyl)ethyl]-3H-pyran-6-one is Cc1cc(SC2=C(O)CC(CCc3cccc(O)c3)(C3CCCC3)OC2=O)c(C(C)(C)C)cc1CO.
What is the InChIKey of 5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclopentyl-4-hydroxy-2-[2-(3-hydroxyphenyl)ethyl]-3H-pyran-6-one?
The InChIKey is RNAHYDYIOWBMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O5S/c1-19-14-26(24(29(2,3)4)16-21(19)18-31)36-27-25(33)17-30(35-28(27)34,22-9-5-6-10-22)13-12-20-8-7-11-23(32)15-20/h7-8,11,14-16,22,31-33H,5-6,9-10,12-13,17-18H2,1-4H3.
What are the key properties of 5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclopentyl-4-hydroxy-2-[2-(3-hydroxyphenyl)ethyl]-3H-pyran-6-one?
5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclopentyl-4-hydroxy-2-[2-(3-hydroxyphenyl)ethyl]-3H-pyran-6-one has a molecular weight of 510.70 g/mol, XLogP of 6.86, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclopentyl-4-hydroxy-2-[2-(3-hydroxyphenyl)ethyl]-3H-pyran-6-one is sourced from PubChem (CID 54713183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).