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

C57H89O16+ — CID 160524205

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
SMILESCCC1CC(CCCC(O)CC2CC(CCC[C@H](C)O)OC(c3ccccc3O)O2)OC(c2ccccc2O)O1.O=Cc1ccccc1O.[CH2+][C@H](O)CCCC(O)CC(O)CC(O)CCCC(O)CC(O)CC
InChIInChI=1S/C32H46O8.C18H37O6.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,2-12H2,1H3;1-5,9H/q;+1;/t21-,22?,23?,24?,25?,26?,31?,32?;13-,14?,15?,16?,17?,18?;/m00./s1
InChIKeyQURGZAIGWCWZFV-BBTKFWRZSA-N
MW1030.32 g/mol
LogP8.14
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 160524205) has the molecular formula C57H89O16+ and a molecular weight of 1030.32 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 CID160524205
Molecular FormulaC57H89O16+
Molecular Weight1030.32 g/mol
Exact Mass1029.61
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
SMILESCCC1CC(CCCC(O)CC2CC(CCC[C@H](C)O)OC(c3ccccc3O)O2)OC(c2ccccc2O)O1.O=Cc1ccccc1O.[CH2+][C@H](O)CCCC(O)CC(O)CC(O)CCCC(O)CC(O)CC
InChIInChI=1S/C32H46O8.C18H37O6.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,2-12H2,1H3;1-5,9H/q;+1;/t21-,22?,23?,24?,25?,26?,31?,32?;13-,14?,15?,16?,17?,18?;/m00./s1
InChIKeyQURGZAIGWCWZFV-BBTKFWRZSA-N
XLogP8.14
TPSA276.52 Ų
H-Bond Donors11
H-Bond Acceptors16
Rotatable Bonds29
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001030.32
LogP ≤ 58.14
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 160524205) 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 CCC1CC(CCCC(O)CC2CC(CCC[C@H](C)O)OC(c3ccccc3O)O2)OC(c2ccccc2O)O1.O=Cc1ccccc1O.[CH2+][C@H](O)CCCC(O)CC(O)CC(O)CCCC(O)CC(O)CC.
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 QURGZAIGWCWZFV-BBTKFWRZSA-N. The full InChI is InChI=1S/C32H46O8.C18H37O6.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,2-12H2,1H3;1-5,9H/q;+1;/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 1030.32 g/mol, XLogP of 8.14, 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 160524205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).