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

C59H94O16 — CID 157117408

IUPAC3-[4-ethyl-6-[2-hydroxy-5-[6-(4-hydroxyhexyl)-2-(3-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;3-hydroxybenzaldehyde;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(c3cccc(O)c3)O2)OC(c2cccc(O)c2)O1.O=Cc1cccc(O)c1
InChIInChI=1S/C33H48O8.C19H40O6.C7H6O2/c1-3-24(34)11-7-15-29-21-30(40-33(39-29)23-10-6-13-26(36)18-23)16-8-14-27(37)19-31-20-28(4-2)38-32(41-31)22-9-5-12-25(35)17-22;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;8-5-6-2-1-3-7(9)4-6/h5-6,9-10,12-13,17-18,24,27-37H,3-4,7-8,11,14-16,19-21H2,1-2H3;14-25H,3-13H2,1-2H3;1-5,9H
InChIKeyAHOKVDQLOAQRFW-UHFFFAOYSA-N
MW1059.38 g/mol
LogP9.10
Rot. Bonds31

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

3-[4-ethyl-6-[2-hydroxy-5-[6-(4-hydroxyhexyl)-2-(3-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;3-hydroxybenzaldehyde;nonadecane-3,5,7,11,13,17-hexol (PubChem CID 157117408) has the molecular formula C59H94O16 and a molecular weight of 1059.38 g/mol. Its IUPAC name is 3-[4-ethyl-6-[2-hydroxy-5-[6-(4-hydroxyhexyl)-2-(3-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;3-hydroxybenzaldehyde;nonadecane-3,5,7,11,13,17-hexol.

Molecular Properties

Compound Name3-[4-ethyl-6-[2-hydroxy-5-[6-(4-hydroxyhexyl)-2-(3-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;3-hydroxybenzaldehyde;nonadecane-3,5,7,11,13,17-hexol
PubChem CID157117408
Molecular FormulaC59H94O16
Molecular Weight1059.38 g/mol
Exact Mass1058.65
IUPAC Name3-[4-ethyl-6-[2-hydroxy-5-[6-(4-hydroxyhexyl)-2-(3-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;3-hydroxybenzaldehyde;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(c3cccc(O)c3)O2)OC(c2cccc(O)c2)O1.O=Cc1cccc(O)c1
InChIInChI=1S/C33H48O8.C19H40O6.C7H6O2/c1-3-24(34)11-7-15-29-21-30(40-33(39-29)23-10-6-13-26(36)18-23)16-8-14-27(37)19-31-20-28(4-2)38-32(41-31)22-9-5-12-25(35)17-22;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;8-5-6-2-1-3-7(9)4-6/h5-6,9-10,12-13,17-18,24,27-37H,3-4,7-8,11,14-16,19-21H2,1-2H3;14-25H,3-13H2,1-2H3;1-5,9H
InChIKeyAHOKVDQLOAQRFW-UHFFFAOYSA-N
XLogP9.10
TPSA276.52 Ų
H-Bond Donors11
H-Bond Acceptors16
Rotatable Bonds31
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001059.38
LogP ≤ 59.10
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-ethyl-6-[2-hydroxy-5-[6-(4-hydroxyhexyl)-2-(3-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;3-hydroxybenzaldehyde;nonadecane-3,5,7,11,13,17-hexol?
The IUPAC name of 3-[4-ethyl-6-[2-hydroxy-5-[6-(4-hydroxyhexyl)-2-(3-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;3-hydroxybenzaldehyde;nonadecane-3,5,7,11,13,17-hexol (CID 157117408) is 3-[4-ethyl-6-[2-hydroxy-5-[6-(4-hydroxyhexyl)-2-(3-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;3-hydroxybenzaldehyde;nonadecane-3,5,7,11,13,17-hexol.
What is the SMILES notation for 3-[4-ethyl-6-[2-hydroxy-5-[6-(4-hydroxyhexyl)-2-(3-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;3-hydroxybenzaldehyde;nonadecane-3,5,7,11,13,17-hexol?
The canonical SMILES for 3-[4-ethyl-6-[2-hydroxy-5-[6-(4-hydroxyhexyl)-2-(3-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;3-hydroxybenzaldehyde;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(c3cccc(O)c3)O2)OC(c2cccc(O)c2)O1.O=Cc1cccc(O)c1.
What is the InChIKey of 3-[4-ethyl-6-[2-hydroxy-5-[6-(4-hydroxyhexyl)-2-(3-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;3-hydroxybenzaldehyde;nonadecane-3,5,7,11,13,17-hexol?
The InChIKey is AHOKVDQLOAQRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48O8.C19H40O6.C7H6O2/c1-3-24(34)11-7-15-29-21-30(40-33(39-29)23-10-6-13-26(36)18-23)16-8-14-27(37)19-31-20-28(4-2)38-32(41-31)22-9-5-12-25(35)17-22;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;8-5-6-2-1-3-7(9)4-6/h5-6,9-10,12-13,17-18,24,27-37H,3-4,7-8,11,14-16,19-21H2,1-2H3;14-25H,3-13H2,1-2H3;1-5,9H.
What are the key properties of 3-[4-ethyl-6-[2-hydroxy-5-[6-(4-hydroxyhexyl)-2-(3-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;3-hydroxybenzaldehyde;nonadecane-3,5,7,11,13,17-hexol?
3-[4-ethyl-6-[2-hydroxy-5-[6-(4-hydroxyhexyl)-2-(3-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;3-hydroxybenzaldehyde;nonadecane-3,5,7,11,13,17-hexol has a molecular weight of 1059.38 g/mol, XLogP of 9.10, 31 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-ethyl-6-[2-hydroxy-5-[6-(4-hydroxyhexyl)-2-(3-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;3-hydroxybenzaldehyde;nonadecane-3,5,7,11,13,17-hexol is sourced from PubChem (CID 157117408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).