(E)-6-hydroxy-7-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hept-3-en-2-one

C19H26O3S2 — CID 135013215

IUPAC(E)-6-hydroxy-7-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hept-3-en-2-one
SMILESCC(=O)/C=C/CC(O)CC1(CCc2ccc(O)cc2)SCCCS1
InChIInChI=1S/C19H26O3S2/c1-15(20)4-2-5-18(22)14-19(23-12-3-13-24-19)11-10-16-6-8-17(21)9-7-16/h2,4,6-9,18,21-22H,3,5,10-14H2,1H3/b4-2+
InChIKeyYXDHSKUETRXOLI-DUXPYHPUSA-N
MW366.55 g/mol
LogP4.18
Rot. Bonds8

About (E)-6-hydroxy-7-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hept-3-en-2-one

(E)-6-hydroxy-7-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hept-3-en-2-one (PubChem CID 135013215) has the molecular formula C19H26O3S2 and a molecular weight of 366.55 g/mol. Its IUPAC name is (E)-6-hydroxy-7-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hept-3-en-2-one.

Molecular Properties

Compound Name(E)-6-hydroxy-7-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hept-3-en-2-one
PubChem CID135013215
Molecular FormulaC19H26O3S2
Molecular Weight366.55 g/mol
Exact Mass366.13
IUPAC Name(E)-6-hydroxy-7-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hept-3-en-2-one
SMILESCC(=O)/C=C/CC(O)CC1(CCc2ccc(O)cc2)SCCCS1
InChIInChI=1S/C19H26O3S2/c1-15(20)4-2-5-18(22)14-19(23-12-3-13-24-19)11-10-16-6-8-17(21)9-7-16/h2,4,6-9,18,21-22H,3,5,10-14H2,1H3/b4-2+
InChIKeyYXDHSKUETRXOLI-DUXPYHPUSA-N
XLogP4.18
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.55
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-6-hydroxy-7-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hept-3-en-2-one?
The IUPAC name of (E)-6-hydroxy-7-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hept-3-en-2-one (CID 135013215) is (E)-6-hydroxy-7-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hept-3-en-2-one.
What is the SMILES notation for (E)-6-hydroxy-7-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hept-3-en-2-one?
The canonical SMILES for (E)-6-hydroxy-7-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hept-3-en-2-one is CC(=O)/C=C/CC(O)CC1(CCc2ccc(O)cc2)SCCCS1.
What is the InChIKey of (E)-6-hydroxy-7-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hept-3-en-2-one?
The InChIKey is YXDHSKUETRXOLI-DUXPYHPUSA-N. The full InChI is InChI=1S/C19H26O3S2/c1-15(20)4-2-5-18(22)14-19(23-12-3-13-24-19)11-10-16-6-8-17(21)9-7-16/h2,4,6-9,18,21-22H,3,5,10-14H2,1H3/b4-2+.
What are the key properties of (E)-6-hydroxy-7-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hept-3-en-2-one?
(E)-6-hydroxy-7-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hept-3-en-2-one has a molecular weight of 366.55 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-hydroxy-7-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hept-3-en-2-one is sourced from PubChem (CID 135013215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).