2-hydroxy-1-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]heptadecan-4-one

C29H48O3S2 — CID 11168135

IUPAC2-hydroxy-1-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]heptadecan-4-one
SMILESCCCCCCCCCCCCCC(=O)CC(O)CC1(CCc2ccc(O)cc2)SCCCS1
InChIInChI=1S/C29H48O3S2/c1-2-3-4-5-6-7-8-9-10-11-12-14-27(31)23-28(32)24-29(33-21-13-22-34-29)20-19-25-15-17-26(30)18-16-25/h15-18,28,30,32H,2-14,19-24H2,1H3
InChIKeyXGYDWRUMPFMDRR-UHFFFAOYSA-N
MW508.83 g/mol
LogP8.30
Rot. Bonds19

About 2-hydroxy-1-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]heptadecan-4-one

2-hydroxy-1-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]heptadecan-4-one (PubChem CID 11168135) has the molecular formula C29H48O3S2 and a molecular weight of 508.83 g/mol. Its IUPAC name is 2-hydroxy-1-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]heptadecan-4-one.

Molecular Properties

Compound Name2-hydroxy-1-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]heptadecan-4-one
PubChem CID11168135
Molecular FormulaC29H48O3S2
Molecular Weight508.83 g/mol
Exact Mass508.30
IUPAC Name2-hydroxy-1-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]heptadecan-4-one
SMILESCCCCCCCCCCCCCC(=O)CC(O)CC1(CCc2ccc(O)cc2)SCCCS1
InChIInChI=1S/C29H48O3S2/c1-2-3-4-5-6-7-8-9-10-11-12-14-27(31)23-28(32)24-29(33-21-13-22-34-29)20-19-25-15-17-26(30)18-16-25/h15-18,28,30,32H,2-14,19-24H2,1H3
InChIKeyXGYDWRUMPFMDRR-UHFFFAOYSA-N
XLogP8.30
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.83
LogP ≤ 58.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]heptadecan-4-one?
The IUPAC name of 2-hydroxy-1-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]heptadecan-4-one (CID 11168135) is 2-hydroxy-1-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]heptadecan-4-one.
What is the SMILES notation for 2-hydroxy-1-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]heptadecan-4-one?
The canonical SMILES for 2-hydroxy-1-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]heptadecan-4-one is CCCCCCCCCCCCCC(=O)CC(O)CC1(CCc2ccc(O)cc2)SCCCS1.
What is the InChIKey of 2-hydroxy-1-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]heptadecan-4-one?
The InChIKey is XGYDWRUMPFMDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48O3S2/c1-2-3-4-5-6-7-8-9-10-11-12-14-27(31)23-28(32)24-29(33-21-13-22-34-29)20-19-25-15-17-26(30)18-16-25/h15-18,28,30,32H,2-14,19-24H2,1H3.
What are the key properties of 2-hydroxy-1-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]heptadecan-4-one?
2-hydroxy-1-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]heptadecan-4-one has a molecular weight of 508.83 g/mol, XLogP of 8.30, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]heptadecan-4-one is sourced from PubChem (CID 11168135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).