(5S)-5-hydroxy-1-(4-hydroxyphenyl)-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexan-3-one

C24H30O4S2 — CID 87450875

IUPAC(5S)-5-hydroxy-1-(4-hydroxyphenyl)-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexan-3-one
SMILESO=C(CCc1ccc(O)cc1)C[C@H](O)CC1(CCc2ccc(O)cc2)SCCCS1
InChIInChI=1S/C24H30O4S2/c25-20-7-2-18(3-8-20)6-11-22(27)16-23(28)17-24(29-14-1-15-30-24)13-12-19-4-9-21(26)10-5-19/h2-5,7-10,23,25-26,28H,1,6,11-17H2/t23-/m0/s1
InChIKeyXFEJXLYQQBVRFM-QHCPKHFHSA-N
MW446.63 g/mol
LogP4.94
Rot. Bonds10

About (5S)-5-hydroxy-1-(4-hydroxyphenyl)-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexan-3-one

(5S)-5-hydroxy-1-(4-hydroxyphenyl)-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexan-3-one (PubChem CID 87450875) has the molecular formula C24H30O4S2 and a molecular weight of 446.63 g/mol. Its IUPAC name is (5S)-5-hydroxy-1-(4-hydroxyphenyl)-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexan-3-one.

Molecular Properties

Compound Name(5S)-5-hydroxy-1-(4-hydroxyphenyl)-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexan-3-one
PubChem CID87450875
Molecular FormulaC24H30O4S2
Molecular Weight446.63 g/mol
Exact Mass446.16
IUPAC Name(5S)-5-hydroxy-1-(4-hydroxyphenyl)-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexan-3-one
SMILESO=C(CCc1ccc(O)cc1)C[C@H](O)CC1(CCc2ccc(O)cc2)SCCCS1
InChIInChI=1S/C24H30O4S2/c25-20-7-2-18(3-8-20)6-11-22(27)16-23(28)17-24(29-14-1-15-30-24)13-12-19-4-9-21(26)10-5-19/h2-5,7-10,23,25-26,28H,1,6,11-17H2/t23-/m0/s1
InChIKeyXFEJXLYQQBVRFM-QHCPKHFHSA-N
XLogP4.94
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.63
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-hydroxy-1-(4-hydroxyphenyl)-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexan-3-one?
The IUPAC name of (5S)-5-hydroxy-1-(4-hydroxyphenyl)-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexan-3-one (CID 87450875) is (5S)-5-hydroxy-1-(4-hydroxyphenyl)-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexan-3-one.
What is the SMILES notation for (5S)-5-hydroxy-1-(4-hydroxyphenyl)-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexan-3-one?
The canonical SMILES for (5S)-5-hydroxy-1-(4-hydroxyphenyl)-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexan-3-one is O=C(CCc1ccc(O)cc1)C[C@H](O)CC1(CCc2ccc(O)cc2)SCCCS1.
What is the InChIKey of (5S)-5-hydroxy-1-(4-hydroxyphenyl)-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexan-3-one?
The InChIKey is XFEJXLYQQBVRFM-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H30O4S2/c25-20-7-2-18(3-8-20)6-11-22(27)16-23(28)17-24(29-14-1-15-30-24)13-12-19-4-9-21(26)10-5-19/h2-5,7-10,23,25-26,28H,1,6,11-17H2/t23-/m0/s1.
What are the key properties of (5S)-5-hydroxy-1-(4-hydroxyphenyl)-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexan-3-one?
(5S)-5-hydroxy-1-(4-hydroxyphenyl)-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexan-3-one has a molecular weight of 446.63 g/mol, XLogP of 4.94, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-hydroxy-1-(4-hydroxyphenyl)-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexan-3-one is sourced from PubChem (CID 87450875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).