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

C65H110O20S — CID 159171199

IUPAC2-[4-ethyl-6-[2-hydroxy-5-[6-(4-hydroxyhexyl)-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;2-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(c3ccccc3O)O2)OC(c2ccccc2O)O1.COC(C)(C)C.CS(=O)(=O)O.O=Cc1ccccc1O
InChIInChI=1S/C33H48O8.C19H40O6.C7H6O2.C5H12O.CH4O3S/c1-3-22(34)11-9-13-25-21-26(40-33(39-25)29-16-6-8-18-31(29)37)14-10-12-23(35)19-27-20-24(4-2)38-32(41-27)28-15-5-7-17-30(28)36;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;8-5-6-3-1-2-4-7(6)9;1-5(2,3)6-4;1-5(2,3)4/h5-8,15-18,22-27,32-37H,3-4,9-14,19-21H2,1-2H3;14-25H,3-13H2,1-2H3;1-5,9H;1-4H3;1H3,(H,2,3,4)
InChIKeyVKVBIPFNXJOPDE-UHFFFAOYSA-N
MW1243.64 g/mol
LogP10.04
Rot. Bonds31

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

2-[4-ethyl-6-[2-hydroxy-5-[6-(4-hydroxyhexyl)-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;2-hydroxybenzaldehyde;methanesulfonic acid;2-methoxy-2-methylpropane;nonadecane-3,5,7,11,13,17-hexol (PubChem CID 159171199) has the molecular formula C65H110O20S and a molecular weight of 1243.64 g/mol. Its IUPAC name is 2-[4-ethyl-6-[2-hydroxy-5-[6-(4-hydroxyhexyl)-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;2-hydroxybenzaldehyde;methanesulfonic acid;2-methoxy-2-methylpropane;nonadecane-3,5,7,11,13,17-hexol.

Molecular Properties

Compound Name2-[4-ethyl-6-[2-hydroxy-5-[6-(4-hydroxyhexyl)-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;2-hydroxybenzaldehyde;methanesulfonic acid;2-methoxy-2-methylpropane;nonadecane-3,5,7,11,13,17-hexol
PubChem CID159171199
Molecular FormulaC65H110O20S
Molecular Weight1243.64 g/mol
Exact Mass1242.73
IUPAC Name2-[4-ethyl-6-[2-hydroxy-5-[6-(4-hydroxyhexyl)-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;2-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(c3ccccc3O)O2)OC(c2ccccc2O)O1.COC(C)(C)C.CS(=O)(=O)O.O=Cc1ccccc1O
InChIInChI=1S/C33H48O8.C19H40O6.C7H6O2.C5H12O.CH4O3S/c1-3-22(34)11-9-13-25-21-26(40-33(39-25)29-16-6-8-18-31(29)37)14-10-12-23(35)19-27-20-24(4-2)38-32(41-27)28-15-5-7-17-30(28)36;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;8-5-6-3-1-2-4-7(6)9;1-5(2,3)6-4;1-5(2,3)4/h5-8,15-18,22-27,32-37H,3-4,9-14,19-21H2,1-2H3;14-25H,3-13H2,1-2H3;1-5,9H;1-4H3;1H3,(H,2,3,4)
InChIKeyVKVBIPFNXJOPDE-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 2-[4-ethyl-6-[2-hydroxy-5-[6-(4-hydroxyhexyl)-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;2-hydroxybenzaldehyde;methanesulfonic acid;2-methoxy-2-methylpropane;nonadecane-3,5,7,11,13,17-hexol?
The IUPAC name of 2-[4-ethyl-6-[2-hydroxy-5-[6-(4-hydroxyhexyl)-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;2-hydroxybenzaldehyde;methanesulfonic acid;2-methoxy-2-methylpropane;nonadecane-3,5,7,11,13,17-hexol (CID 159171199) is 2-[4-ethyl-6-[2-hydroxy-5-[6-(4-hydroxyhexyl)-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;2-hydroxybenzaldehyde;methanesulfonic acid;2-methoxy-2-methylpropane;nonadecane-3,5,7,11,13,17-hexol.
What is the SMILES notation for 2-[4-ethyl-6-[2-hydroxy-5-[6-(4-hydroxyhexyl)-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;2-hydroxybenzaldehyde;methanesulfonic acid;2-methoxy-2-methylpropane;nonadecane-3,5,7,11,13,17-hexol?
The canonical SMILES for 2-[4-ethyl-6-[2-hydroxy-5-[6-(4-hydroxyhexyl)-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;2-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(c3ccccc3O)O2)OC(c2ccccc2O)O1.COC(C)(C)C.CS(=O)(=O)O.O=Cc1ccccc1O.
What is the InChIKey of 2-[4-ethyl-6-[2-hydroxy-5-[6-(4-hydroxyhexyl)-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;2-hydroxybenzaldehyde;methanesulfonic acid;2-methoxy-2-methylpropane;nonadecane-3,5,7,11,13,17-hexol?
The InChIKey is VKVBIPFNXJOPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48O8.C19H40O6.C7H6O2.C5H12O.CH4O3S/c1-3-22(34)11-9-13-25-21-26(40-33(39-25)29-16-6-8-18-31(29)37)14-10-12-23(35)19-27-20-24(4-2)38-32(41-27)28-15-5-7-17-30(28)36;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;8-5-6-3-1-2-4-7(6)9;1-5(2,3)6-4;1-5(2,3)4/h5-8,15-18,22-27,32-37H,3-4,9-14,19-21H2,1-2H3;14-25H,3-13H2,1-2H3;1-5,9H;1-4H3;1H3,(H,2,3,4).
What are the key properties of 2-[4-ethyl-6-[2-hydroxy-5-[6-(4-hydroxyhexyl)-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;2-hydroxybenzaldehyde;methanesulfonic acid;2-methoxy-2-methylpropane;nonadecane-3,5,7,11,13,17-hexol?
2-[4-ethyl-6-[2-hydroxy-5-[6-(4-hydroxyhexyl)-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;2-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 2-[4-ethyl-6-[2-hydroxy-5-[6-(4-hydroxyhexyl)-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;2-hydroxybenzaldehyde;methanesulfonic acid;2-methoxy-2-methylpropane;nonadecane-3,5,7,11,13,17-hexol is sourced from PubChem (CID 159171199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).