(3S,5R)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoic acid

C18H26O5S2 — CID 87568292

IUPAC(3S,5R)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoic acid
SMILESO=C(O)C[C@@H](O)C[C@@H](O)CC1(CCc2ccc(O)cc2)SCCCS1
InChIInChI=1S/C18H26O5S2/c19-14-4-2-13(3-5-14)6-7-18(24-8-1-9-25-18)12-16(21)10-15(20)11-17(22)23/h2-5,15-16,19-21H,1,6-12H2,(H,22,23)/t15-,16+/m0/s1
InChIKeyDFNCQHNPIICOLK-JKSUJKDBSA-N
MW386.54 g/mol
LogP2.87
Rot. Bonds9

About (3S,5R)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoic acid

(3S,5R)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoic acid (PubChem CID 87568292) has the molecular formula C18H26O5S2 and a molecular weight of 386.54 g/mol. Its IUPAC name is (3S,5R)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoic acid.

Molecular Properties

Compound Name(3S,5R)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoic acid
PubChem CID87568292
Molecular FormulaC18H26O5S2
Molecular Weight386.54 g/mol
Exact Mass386.12
IUPAC Name(3S,5R)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoic acid
SMILESO=C(O)C[C@@H](O)C[C@@H](O)CC1(CCc2ccc(O)cc2)SCCCS1
InChIInChI=1S/C18H26O5S2/c19-14-4-2-13(3-5-14)6-7-18(24-8-1-9-25-18)12-16(21)10-15(20)11-17(22)23/h2-5,15-16,19-21H,1,6-12H2,(H,22,23)/t15-,16+/m0/s1
InChIKeyDFNCQHNPIICOLK-JKSUJKDBSA-N
XLogP2.87
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

propyl (3R,5S)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoate
CID 59591533
henicosan-11-yl (3R,5S)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoate
CID 59591544
octadecyl (5S)-5-hydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]-3-oxohexanoate
CID 141235586
decyl (5S)-5-hydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]-3-oxohexanoate
CID 141235577
(3R,5R)-1,7-bis(4-hydroxyphenyl)heptane-3,5-diol
CID 11034432
4-[2-(1-hydroxycyclobutyl)ethyl]phenol
CID 59527196
4-(4-hydroxyphenyl)-3-methylbutanoic acid
CID 23378394
3-(4-hydroxyphenyl)propanoic acid;methane
CID 70425679
1-[(1-hydroxycyclobutyl)methyl]-3-[4-(4-hydroxyphenyl)butan-2-yl]urea
CID 111438069
2-[2-(4-hydroxyphenyl)ethylcarbamoylamino]acetic acid
CID 61236394
(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-N,N'-bis[2-(4-hydroxyphenyl)ethyl]hexanediamide
CID 91262549
(2S)-2-aminobutanedioic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid
CID 57368433

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoic acid?
The IUPAC name of (3S,5R)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoic acid (CID 87568292) is (3S,5R)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoic acid.
What is the SMILES notation for (3S,5R)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoic acid?
The canonical SMILES for (3S,5R)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoic acid is O=C(O)C[C@@H](O)C[C@@H](O)CC1(CCc2ccc(O)cc2)SCCCS1.
What is the InChIKey of (3S,5R)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoic acid?
The InChIKey is DFNCQHNPIICOLK-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H26O5S2/c19-14-4-2-13(3-5-14)6-7-18(24-8-1-9-25-18)12-16(21)10-15(20)11-17(22)23/h2-5,15-16,19-21H,1,6-12H2,(H,22,23)/t15-,16+/m0/s1.
What are the key properties of (3S,5R)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoic acid?
(3S,5R)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoic acid has a molecular weight of 386.54 g/mol, XLogP of 2.87, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoic acid is sourced from PubChem (CID 87568292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).