henicosan-11-yl (3R,5S)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoate

C39H68O5S2 — CID 59591544

IUPAChenicosan-11-yl (3R,5S)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoate
SMILESCCCCCCCCCCC(CCCCCCCCCC)OC(=O)C[C@H](O)C[C@H](O)CC1(CCc2ccc(O)cc2)SCCCS1
InChIInChI=1S/C39H68O5S2/c1-3-5-7-9-11-13-15-17-20-37(21-18-16-14-12-10-8-6-4-2)44-38(43)31-35(41)30-36(42)32-39(45-28-19-29-46-39)27-26-33-22-24-34(40)25-23-33/h22-25,35-37,40-42H,3-21,26-32H2,1-2H3/t35-,36+/m1/s1
InChIKeyQVONNNYWQQREMD-XDSPJLLDSA-N
MW681.10 g/mol
LogP10.76
Rot. Bonds28

About henicosan-11-yl (3R,5S)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoate

henicosan-11-yl (3R,5S)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoate (PubChem CID 59591544) has the molecular formula C39H68O5S2 and a molecular weight of 681.10 g/mol. Its IUPAC name is henicosan-11-yl (3R,5S)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoate.

Molecular Properties

Compound Namehenicosan-11-yl (3R,5S)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoate
PubChem CID59591544
Molecular FormulaC39H68O5S2
Molecular Weight681.10 g/mol
Exact Mass680.45
IUPAC Namehenicosan-11-yl (3R,5S)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoate
SMILESCCCCCCCCCCC(CCCCCCCCCC)OC(=O)C[C@H](O)C[C@H](O)CC1(CCc2ccc(O)cc2)SCCCS1
InChIInChI=1S/C39H68O5S2/c1-3-5-7-9-11-13-15-17-20-37(21-18-16-14-12-10-8-6-4-2)44-38(43)31-35(41)30-36(42)32-39(45-28-19-29-46-39)27-26-33-22-24-34(40)25-23-33/h22-25,35-37,40-42H,3-21,26-32H2,1-2H3/t35-,36+/m1/s1
InChIKeyQVONNNYWQQREMD-XDSPJLLDSA-N
XLogP10.76
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.10
LogP ≤ 510.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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
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
(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[2-(4-methoxyphenyl)ethyl]-1,3-dithian-2-yl]pentadecan-2-ol
CID 71624026
(5S,7R)-5,7-dihydroxy-1-(4-hydroxyphenyl)icosan-3-one
CID 11964340
(5S,7R)-5-hydroxy-1-(4-hydroxyphenyl)-7-[(4-methoxyphenyl)methoxy]icosan-3-one
CID 16741936
4-O-[(7R)-18-[(4-aminophenyl)methoxy]-18-oxooctadecan-7-yl] 1-O-[(4-aminophenyl)methyl] butanedioate
CID 118371395
4-O-[(7R)-18-[3-(4-aminophenyl)propoxy]-18-oxooctadecan-7-yl] 1-O-[3-(4-aminophenyl)propyl] butanedioate
CID 118371398
benzyl 12-hexanoyloxyoctadecanoate
CID 171545043
2-[(8-heptadecan-9-yloxy-8-oxooctyl)amino]ethyl 4-hydroxybenzoate
CID 135329571
3-(4-hydroxyphenyl)propyl pentacosanoate
CID 100927949
ditridecan-7-yl 7-hydroxytridecanedioate
CID 166055317

Frequently Asked Questions

What is the IUPAC name of henicosan-11-yl (3R,5S)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoate?
The IUPAC name of henicosan-11-yl (3R,5S)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoate (CID 59591544) is henicosan-11-yl (3R,5S)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoate.
What is the SMILES notation for henicosan-11-yl (3R,5S)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoate?
The canonical SMILES for henicosan-11-yl (3R,5S)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoate is CCCCCCCCCCC(CCCCCCCCCC)OC(=O)C[C@H](O)C[C@H](O)CC1(CCc2ccc(O)cc2)SCCCS1.
What is the InChIKey of henicosan-11-yl (3R,5S)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoate?
The InChIKey is QVONNNYWQQREMD-XDSPJLLDSA-N. The full InChI is InChI=1S/C39H68O5S2/c1-3-5-7-9-11-13-15-17-20-37(21-18-16-14-12-10-8-6-4-2)44-38(43)31-35(41)30-36(42)32-39(45-28-19-29-46-39)27-26-33-22-24-34(40)25-23-33/h22-25,35-37,40-42H,3-21,26-32H2,1-2H3/t35-,36+/m1/s1.
What are the key properties of henicosan-11-yl (3R,5S)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoate?
henicosan-11-yl (3R,5S)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoate has a molecular weight of 681.10 g/mol, XLogP of 10.76, 28 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for henicosan-11-yl (3R,5S)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoate is sourced from PubChem (CID 59591544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).