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

C21H32O5S2 — CID 59591533

IUPACpropyl (3R,5S)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoate
SMILESCCCOC(=O)C[C@H](O)C[C@H](O)CC1(CCc2ccc(O)cc2)SCCCS1
InChIInChI=1S/C21H32O5S2/c1-2-10-26-20(25)14-18(23)13-19(24)15-21(27-11-3-12-28-21)9-8-16-4-6-17(22)7-5-16/h4-7,18-19,22-24H,2-3,8-15H2,1H3/t18-,19+/m1/s1
InChIKeyIQKRYJALNSNSGT-MOPGFXCFSA-N
MW428.62 g/mol
LogP3.74
Rot. Bonds11

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

propyl (3R,5S)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoate (PubChem CID 59591533) has the molecular formula C21H32O5S2 and a molecular weight of 428.62 g/mol. Its IUPAC name is propyl (3R,5S)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoate.

Molecular Properties

Compound Namepropyl (3R,5S)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoate
PubChem CID59591533
Molecular FormulaC21H32O5S2
Molecular Weight428.62 g/mol
Exact Mass428.17
IUPAC Namepropyl (3R,5S)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoate
SMILESCCCOC(=O)C[C@H](O)C[C@H](O)CC1(CCc2ccc(O)cc2)SCCCS1
InChIInChI=1S/C21H32O5S2/c1-2-10-26-20(25)14-18(23)13-19(24)15-21(27-11-3-12-28-21)9-8-16-4-6-17(22)7-5-16/h4-7,18-19,22-24H,2-3,8-15H2,1H3/t18-,19+/m1/s1
InChIKeyIQKRYJALNSNSGT-MOPGFXCFSA-N
XLogP3.74
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.62
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze propyl (3R,5S)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoate with MolForge

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Related Compounds

henicosan-11-yl (3R,5S)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoate
CID 59591544
(3S,5R)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoic acid
CID 87568292
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
2-(4-hydroxyphenyl)ethyl pentanoate
CID 54186146
3-(4-hydroxyphenyl)propyl pentacosanoate
CID 100927949
ethyl 4-(4-hydroxyphenyl)butanoate
CID 11333255
propyl 3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate;hydrochloride
CID 13040903
2-hydroxyethyl 4-(4-hydroxyphenyl)butanoate
CID 139668760
propyl 6-cyano-3,5-dihydroxyhexanoate
CID 87986742
2-(4-hydroxyphenyl)ethyl (E)-octadec-9-enoate
CID 21044048
(5S,7R)-5,7-dihydroxy-1-(4-hydroxyphenyl)icosan-3-one
CID 11964340

Frequently Asked Questions

What is the IUPAC name of propyl (3R,5S)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoate?
The IUPAC name of propyl (3R,5S)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoate (CID 59591533) is propyl (3R,5S)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoate.
What is the SMILES notation for propyl (3R,5S)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoate?
The canonical SMILES for propyl (3R,5S)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoate is CCCOC(=O)C[C@H](O)C[C@H](O)CC1(CCc2ccc(O)cc2)SCCCS1.
What is the InChIKey of propyl (3R,5S)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoate?
The InChIKey is IQKRYJALNSNSGT-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H32O5S2/c1-2-10-26-20(25)14-18(23)13-19(24)15-21(27-11-3-12-28-21)9-8-16-4-6-17(22)7-5-16/h4-7,18-19,22-24H,2-3,8-15H2,1H3/t18-,19+/m1/s1.
What are the key properties of propyl (3R,5S)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoate?
propyl (3R,5S)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoate has a molecular weight of 428.62 g/mol, XLogP of 3.74, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (3R,5S)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoate is sourced from PubChem (CID 59591533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).