2-[4-ethyl-6-[4-hydroxy-5-[6-[(4S)-4-hydroxypentyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;2-hydroxybenzaldehyde;(2S)-octadecane-2,6,8,10,14,16-hexol

C57H90O16 — CID 158489127

IUPAC2-[4-ethyl-6-[4-hydroxy-5-[6-[(4S)-4-hydroxypentyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;2-hydroxybenzaldehyde;(2S)-octadecane-2,6,8,10,14,16-hexol
SMILESCCC(O)CC(O)CCCC(O)CC(O)CC(O)CCC[C@H](C)O.CCC1CC(CCCC(O)CC2CC(CCC[C@H](C)O)OC(c3ccccc3O)O2)OC(c2ccccc2O)O1.O=Cc1ccccc1O
InChIInChI=1S/C32H46O8.C18H38O6.C7H6O2/c1-3-23-19-24(38-31(37-23)27-14-4-6-16-29(27)35)13-9-11-22(34)18-26-20-25(12-8-10-21(2)33)39-32(40-26)28-15-5-7-17-30(28)36;1-3-14(20)10-15(21)8-5-9-17(23)12-18(24)11-16(22)7-4-6-13(2)19;8-5-6-3-1-2-4-7(6)9/h4-7,14-17,21-26,31-36H,3,8-13,18-20H2,1-2H3;13-24H,3-12H2,1-2H3;1-5,9H/t21-,22?,23?,24?,25?,26?,31?,32?;13-,14?,15?,16?,17?,18?;/m00./s1
InChIKeyHIMBADYKFKTUIG-BBTKFWRZSA-N
MW1031.33 g/mol
LogP8.32
Rot. Bonds29

About 2-[4-ethyl-6-[4-hydroxy-5-[6-[(4S)-4-hydroxypentyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;2-hydroxybenzaldehyde;(2S)-octadecane-2,6,8,10,14,16-hexol

2-[4-ethyl-6-[4-hydroxy-5-[6-[(4S)-4-hydroxypentyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;2-hydroxybenzaldehyde;(2S)-octadecane-2,6,8,10,14,16-hexol (PubChem CID 158489127) has the molecular formula C57H90O16 and a molecular weight of 1031.33 g/mol. Its IUPAC name is 2-[4-ethyl-6-[4-hydroxy-5-[6-[(4S)-4-hydroxypentyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;2-hydroxybenzaldehyde;(2S)-octadecane-2,6,8,10,14,16-hexol.

Molecular Properties

Compound Name2-[4-ethyl-6-[4-hydroxy-5-[6-[(4S)-4-hydroxypentyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;2-hydroxybenzaldehyde;(2S)-octadecane-2,6,8,10,14,16-hexol
PubChem CID158489127
Molecular FormulaC57H90O16
Molecular Weight1031.33 g/mol
Exact Mass1030.62
IUPAC Name2-[4-ethyl-6-[4-hydroxy-5-[6-[(4S)-4-hydroxypentyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;2-hydroxybenzaldehyde;(2S)-octadecane-2,6,8,10,14,16-hexol
SMILESCCC(O)CC(O)CCCC(O)CC(O)CC(O)CCC[C@H](C)O.CCC1CC(CCCC(O)CC2CC(CCC[C@H](C)O)OC(c3ccccc3O)O2)OC(c2ccccc2O)O1.O=Cc1ccccc1O
InChIInChI=1S/C32H46O8.C18H38O6.C7H6O2/c1-3-23-19-24(38-31(37-23)27-14-4-6-16-29(27)35)13-9-11-22(34)18-26-20-25(12-8-10-21(2)33)39-32(40-26)28-15-5-7-17-30(28)36;1-3-14(20)10-15(21)8-5-9-17(23)12-18(24)11-16(22)7-4-6-13(2)19;8-5-6-3-1-2-4-7(6)9/h4-7,14-17,21-26,31-36H,3,8-13,18-20H2,1-2H3;13-24H,3-12H2,1-2H3;1-5,9H/t21-,22?,23?,24?,25?,26?,31?,32?;13-,14?,15?,16?,17?,18?;/m00./s1
InChIKeyHIMBADYKFKTUIG-BBTKFWRZSA-N
XLogP8.32
TPSA276.52 Ų
H-Bond Donors11
H-Bond Acceptors16
Rotatable Bonds29
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001031.33
LogP ≤ 58.32
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-[4-ethyl-6-[4-hydroxy-5-[6-[(4S)-4-hydroxypentyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;2-hydroxybenzaldehyde;(2S)-octadecane-2,6,8,10,14,16-hexol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-ethyl-6-[4-hydroxy-5-[6-[(4S)-4-hydroxypentyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;2-hydroxybenzaldehyde;(2S)-octadecane-2,6,8,10,14,16-hexol?
The IUPAC name of 2-[4-ethyl-6-[4-hydroxy-5-[6-[(4S)-4-hydroxypentyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;2-hydroxybenzaldehyde;(2S)-octadecane-2,6,8,10,14,16-hexol (CID 158489127) is 2-[4-ethyl-6-[4-hydroxy-5-[6-[(4S)-4-hydroxypentyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;2-hydroxybenzaldehyde;(2S)-octadecane-2,6,8,10,14,16-hexol.
What is the SMILES notation for 2-[4-ethyl-6-[4-hydroxy-5-[6-[(4S)-4-hydroxypentyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;2-hydroxybenzaldehyde;(2S)-octadecane-2,6,8,10,14,16-hexol?
The canonical SMILES for 2-[4-ethyl-6-[4-hydroxy-5-[6-[(4S)-4-hydroxypentyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;2-hydroxybenzaldehyde;(2S)-octadecane-2,6,8,10,14,16-hexol is CCC(O)CC(O)CCCC(O)CC(O)CC(O)CCC[C@H](C)O.CCC1CC(CCCC(O)CC2CC(CCC[C@H](C)O)OC(c3ccccc3O)O2)OC(c2ccccc2O)O1.O=Cc1ccccc1O.
What is the InChIKey of 2-[4-ethyl-6-[4-hydroxy-5-[6-[(4S)-4-hydroxypentyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;2-hydroxybenzaldehyde;(2S)-octadecane-2,6,8,10,14,16-hexol?
The InChIKey is HIMBADYKFKTUIG-BBTKFWRZSA-N. The full InChI is InChI=1S/C32H46O8.C18H38O6.C7H6O2/c1-3-23-19-24(38-31(37-23)27-14-4-6-16-29(27)35)13-9-11-22(34)18-26-20-25(12-8-10-21(2)33)39-32(40-26)28-15-5-7-17-30(28)36;1-3-14(20)10-15(21)8-5-9-17(23)12-18(24)11-16(22)7-4-6-13(2)19;8-5-6-3-1-2-4-7(6)9/h4-7,14-17,21-26,31-36H,3,8-13,18-20H2,1-2H3;13-24H,3-12H2,1-2H3;1-5,9H/t21-,22?,23?,24?,25?,26?,31?,32?;13-,14?,15?,16?,17?,18?;/m00./s1.
What are the key properties of 2-[4-ethyl-6-[4-hydroxy-5-[6-[(4S)-4-hydroxypentyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;2-hydroxybenzaldehyde;(2S)-octadecane-2,6,8,10,14,16-hexol?
2-[4-ethyl-6-[4-hydroxy-5-[6-[(4S)-4-hydroxypentyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;2-hydroxybenzaldehyde;(2S)-octadecane-2,6,8,10,14,16-hexol has a molecular weight of 1031.33 g/mol, XLogP of 8.32, 29 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethyl-6-[4-hydroxy-5-[6-[(4S)-4-hydroxypentyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol;2-hydroxybenzaldehyde;(2S)-octadecane-2,6,8,10,14,16-hexol is sourced from PubChem (CID 158489127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).