4-[4-ethyl-6-[2-hydroxy-5-[6-(4-hydroxyhexyl)-2-(4-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;4-hydroxybenzaldehyde;methanesulfonic acid;2-methoxy-2-methylpropane;nonadecane-3,5,7,11,13,17-hexol

C65H110O20S — CID 159842331

IUPAC4-[4-ethyl-6-[2-hydroxy-5-[6-(4-hydroxyhexyl)-2-(4-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;4-hydroxybenzaldehyde;methanesulfonic acid;2-methoxy-2-methylpropane;nonadecane-3,5,7,11,13,17-hexol
SMILESCCC(O)CCCC(O)CC(O)CCCC(O)CC(O)CC(O)CC.CCC(O)CCCC1CC(CCCC(O)CC2CC(CC)OC(c3ccc(O)cc3)O2)OC(c2ccc(O)cc2)O1.COC(C)(C)C.CS(=O)(=O)O.O=Cc1ccc(O)cc1
InChIInChI=1S/C33H48O8.C19H40O6.C7H6O2.C5H12O.CH4O3S/c1-3-24(34)7-5-9-29-21-30(40-33(39-29)23-13-17-26(36)18-14-23)10-6-8-27(37)19-31-20-28(4-2)38-32(41-31)22-11-15-25(35)16-12-22;1-3-14(20)7-5-8-16(22)12-17(23)9-6-10-18(24)13-19(25)11-15(21)4-2;8-5-6-1-3-7(9)4-2-6;1-5(2,3)6-4;1-5(2,3)4/h11-18,24,27-37H,3-10,19-21H2,1-2H3;14-25H,3-13H2,1-2H3;1-5,9H;1-4H3;1H3,(H,2,3,4)
InChIKeyANZIOYDBUFGLNK-UHFFFAOYSA-N
MW1243.64 g/mol
LogP10.04
Rot. Bonds31

About 4-[4-ethyl-6-[2-hydroxy-5-[6-(4-hydroxyhexyl)-2-(4-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;4-hydroxybenzaldehyde;methanesulfonic acid;2-methoxy-2-methylpropane;nonadecane-3,5,7,11,13,17-hexol

4-[4-ethyl-6-[2-hydroxy-5-[6-(4-hydroxyhexyl)-2-(4-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;4-hydroxybenzaldehyde;methanesulfonic acid;2-methoxy-2-methylpropane;nonadecane-3,5,7,11,13,17-hexol (PubChem CID 159842331) has the molecular formula C65H110O20S and a molecular weight of 1243.64 g/mol. Its IUPAC name is 4-[4-ethyl-6-[2-hydroxy-5-[6-(4-hydroxyhexyl)-2-(4-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;4-hydroxybenzaldehyde;methanesulfonic acid;2-methoxy-2-methylpropane;nonadecane-3,5,7,11,13,17-hexol.

Molecular Properties

Compound Name4-[4-ethyl-6-[2-hydroxy-5-[6-(4-hydroxyhexyl)-2-(4-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;4-hydroxybenzaldehyde;methanesulfonic acid;2-methoxy-2-methylpropane;nonadecane-3,5,7,11,13,17-hexol
PubChem CID159842331
Molecular FormulaC65H110O20S
Molecular Weight1243.64 g/mol
Exact Mass1242.73
IUPAC Name4-[4-ethyl-6-[2-hydroxy-5-[6-(4-hydroxyhexyl)-2-(4-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;4-hydroxybenzaldehyde;methanesulfonic acid;2-methoxy-2-methylpropane;nonadecane-3,5,7,11,13,17-hexol
SMILESCCC(O)CCCC(O)CC(O)CCCC(O)CC(O)CC(O)CC.CCC(O)CCCC1CC(CCCC(O)CC2CC(CC)OC(c3ccc(O)cc3)O2)OC(c2ccc(O)cc2)O1.COC(C)(C)C.CS(=O)(=O)O.O=Cc1ccc(O)cc1
InChIInChI=1S/C33H48O8.C19H40O6.C7H6O2.C5H12O.CH4O3S/c1-3-24(34)7-5-9-29-21-30(40-33(39-29)23-13-17-26(36)18-14-23)10-6-8-27(37)19-31-20-28(4-2)38-32(41-31)22-11-15-25(35)16-12-22;1-3-14(20)7-5-8-16(22)12-17(23)9-6-10-18(24)13-19(25)11-15(21)4-2;8-5-6-1-3-7(9)4-2-6;1-5(2,3)6-4;1-5(2,3)4/h11-18,24,27-37H,3-10,19-21H2,1-2H3;14-25H,3-13H2,1-2H3;1-5,9H;1-4H3;1H3,(H,2,3,4)
InChIKeyANZIOYDBUFGLNK-UHFFFAOYSA-N
XLogP10.04
TPSA340.12 Ų
H-Bond Donors12
H-Bond Acceptors19
Rotatable Bonds31
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001243.64
LogP ≤ 510.04
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-ethyl-6-[2-hydroxy-5-[6-(4-hydroxyhexyl)-2-(4-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;4-hydroxybenzaldehyde;methanesulfonic acid;2-methoxy-2-methylpropane;nonadecane-3,5,7,11,13,17-hexol?
The IUPAC name of 4-[4-ethyl-6-[2-hydroxy-5-[6-(4-hydroxyhexyl)-2-(4-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;4-hydroxybenzaldehyde;methanesulfonic acid;2-methoxy-2-methylpropane;nonadecane-3,5,7,11,13,17-hexol (CID 159842331) is 4-[4-ethyl-6-[2-hydroxy-5-[6-(4-hydroxyhexyl)-2-(4-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;4-hydroxybenzaldehyde;methanesulfonic acid;2-methoxy-2-methylpropane;nonadecane-3,5,7,11,13,17-hexol.
What is the SMILES notation for 4-[4-ethyl-6-[2-hydroxy-5-[6-(4-hydroxyhexyl)-2-(4-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;4-hydroxybenzaldehyde;methanesulfonic acid;2-methoxy-2-methylpropane;nonadecane-3,5,7,11,13,17-hexol?
The canonical SMILES for 4-[4-ethyl-6-[2-hydroxy-5-[6-(4-hydroxyhexyl)-2-(4-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;4-hydroxybenzaldehyde;methanesulfonic acid;2-methoxy-2-methylpropane;nonadecane-3,5,7,11,13,17-hexol is CCC(O)CCCC(O)CC(O)CCCC(O)CC(O)CC(O)CC.CCC(O)CCCC1CC(CCCC(O)CC2CC(CC)OC(c3ccc(O)cc3)O2)OC(c2ccc(O)cc2)O1.COC(C)(C)C.CS(=O)(=O)O.O=Cc1ccc(O)cc1.
What is the InChIKey of 4-[4-ethyl-6-[2-hydroxy-5-[6-(4-hydroxyhexyl)-2-(4-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;4-hydroxybenzaldehyde;methanesulfonic acid;2-methoxy-2-methylpropane;nonadecane-3,5,7,11,13,17-hexol?
The InChIKey is ANZIOYDBUFGLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48O8.C19H40O6.C7H6O2.C5H12O.CH4O3S/c1-3-24(34)7-5-9-29-21-30(40-33(39-29)23-13-17-26(36)18-14-23)10-6-8-27(37)19-31-20-28(4-2)38-32(41-31)22-11-15-25(35)16-12-22;1-3-14(20)7-5-8-16(22)12-17(23)9-6-10-18(24)13-19(25)11-15(21)4-2;8-5-6-1-3-7(9)4-2-6;1-5(2,3)6-4;1-5(2,3)4/h11-18,24,27-37H,3-10,19-21H2,1-2H3;14-25H,3-13H2,1-2H3;1-5,9H;1-4H3;1H3,(H,2,3,4).
What are the key properties of 4-[4-ethyl-6-[2-hydroxy-5-[6-(4-hydroxyhexyl)-2-(4-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;4-hydroxybenzaldehyde;methanesulfonic acid;2-methoxy-2-methylpropane;nonadecane-3,5,7,11,13,17-hexol?
4-[4-ethyl-6-[2-hydroxy-5-[6-(4-hydroxyhexyl)-2-(4-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;4-hydroxybenzaldehyde;methanesulfonic acid;2-methoxy-2-methylpropane;nonadecane-3,5,7,11,13,17-hexol has a molecular weight of 1243.64 g/mol, XLogP of 10.04, 31 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-ethyl-6-[2-hydroxy-5-[6-(4-hydroxyhexyl)-2-(4-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;4-hydroxybenzaldehyde;methanesulfonic acid;2-methoxy-2-methylpropane;nonadecane-3,5,7,11,13,17-hexol is sourced from PubChem (CID 159842331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).