2-[(6S)-4-[5-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]-2-hydroxypentyl]-6-methyl-1,3-dioxan-2-yl]phenol

C28H38O7 — CID 126546023

IUPAC2-[(6S)-4-[5-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]-2-hydroxypentyl]-6-methyl-1,3-dioxan-2-yl]phenol
SMILESCCC1CC(CCCC(O)CC2C[C@H](C)OC(c3ccccc3O)O2)OC(c2ccccc2O)O1
InChIInChI=1S/C28H38O7/c1-3-20-17-21(34-28(33-20)24-12-5-7-14-26(24)31)10-8-9-19(29)16-22-15-18(2)32-27(35-22)23-11-4-6-13-25(23)30/h4-7,11-14,18-22,27-31H,3,8-10,15-17H2,1-2H3/t18-,19?,20?,21?,22?,27?,28?/m0/s1
InChIKeyUJKUZUKNJWIUJR-NLJHOJLISA-N
MW486.61 g/mol
LogP5.49
Rot. Bonds9

About 2-[(6S)-4-[5-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]-2-hydroxypentyl]-6-methyl-1,3-dioxan-2-yl]phenol

2-[(6S)-4-[5-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]-2-hydroxypentyl]-6-methyl-1,3-dioxan-2-yl]phenol (PubChem CID 126546023) has the molecular formula C28H38O7 and a molecular weight of 486.61 g/mol. Its IUPAC name is 2-[(6S)-4-[5-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]-2-hydroxypentyl]-6-methyl-1,3-dioxan-2-yl]phenol.

Molecular Properties

Compound Name2-[(6S)-4-[5-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]-2-hydroxypentyl]-6-methyl-1,3-dioxan-2-yl]phenol
PubChem CID126546023
Molecular FormulaC28H38O7
Molecular Weight486.61 g/mol
Exact Mass486.26
IUPAC Name2-[(6S)-4-[5-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]-2-hydroxypentyl]-6-methyl-1,3-dioxan-2-yl]phenol
SMILESCCC1CC(CCCC(O)CC2C[C@H](C)OC(c3ccccc3O)O2)OC(c2ccccc2O)O1
InChIInChI=1S/C28H38O7/c1-3-20-17-21(34-28(33-20)24-12-5-7-14-26(24)31)10-8-9-19(29)16-22-15-18(2)32-27(35-22)23-11-4-6-13-25(23)30/h4-7,11-14,18-22,27-31H,3,8-10,15-17H2,1-2H3/t18-,19?,20?,21?,22?,27?,28?/m0/s1
InChIKeyUJKUZUKNJWIUJR-NLJHOJLISA-N
XLogP5.49
TPSA97.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.61
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[(6S)-4-[5-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]-2-hydroxypentyl]-6-methyl-1,3-dioxan-2-yl]phenol with MolForge

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Related Compounds

N-[[4-[3-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]propyl]-6-[2-hydroxy-5-[6-[4-hydroxy-5-[(6S)-2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]pentyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]methyl]acetamide
CID 126735510
2-[[4-[3-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]propyl]-6-[2-hydroxy-5-[6-[4-hydroxy-5-[(6S)-2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]pentyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]methyl]isoindole-1,3-dione
CID 126730931
[11-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]-6,8-dihydroxy-1-[6-[4-hydroxy-5-[(6S)-2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]pentyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]undecan-4-yl] 1,3-dioxoisoindole-5-carboxylate
CID 126730933
2-(4,6-diethyl-1,3-dioxan-2-yl)phenol
CID 126548901
3-[4-[5-[2-(5-cyano-2-hydroxyphenyl)-6-propyl-1,3-dioxan-4-yl]-4-hydroxypentyl]-6-ethyl-1,3-dioxan-2-yl]-4-hydroxybenzonitrile
CID 126765674
N-[[4-[5-[6-[3-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]propyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]-4-hydroxypentyl]-6-[(4S)-4-hydroxypentyl]-1,3-dioxan-2-yl]methyl]benzenesulfonamide
CID 126735679
1-[4-butyl-6-[2-hydroxy-5-[6-(4-hydroxypentyl)-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]naphthalen-2-ol
CID 144974486
3-[4-[5-[2-(5-but-1-ynyl-2-hydroxyphenyl)-6-ethyl-1,3-dioxan-4-yl]-2-hydroxypentyl]-6-propyl-1,3-dioxan-2-yl]-4-hydroxybenzonitrile
CID 123614861
2,5-dihydroxybenzaldehyde;2-[(6S)-4-[5-[2-(2,5-dihydroxyphenyl)-6-ethyl-1,3-dioxan-4-yl]-2-hydroxypentyl]-6-methyl-1,3-dioxan-2-yl]benzene-1,4-diol;methanesulfonic acid;(2S)-tetradecane-2,4,6,10,12-pentol
CID 157088457
ethane;2-[[4-[2-hydroxy-5-[2-[(2E,4Z)-1-hydroxyhexa-2,4-dien-2-yl]-6-[4-hydroxy-5-[2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-4-yl]pentyl]-6-[3-[2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]propyl]-1,3-dioxan-2-yl]methyl]isoindole-1,3-dione
CID 144959505
4-[4-(4-hydroxyhexyl)-6-[4-hydroxy-5-[2-(4-hydroxyphenyl)-6-pentyl-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol
CID 118586527
butan-2-ol;4-ethyl-6-methyl-2-phenyl-1,3-dioxane
CID 91399868

Frequently Asked Questions

What is the IUPAC name of 2-[(6S)-4-[5-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]-2-hydroxypentyl]-6-methyl-1,3-dioxan-2-yl]phenol?
The IUPAC name of 2-[(6S)-4-[5-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]-2-hydroxypentyl]-6-methyl-1,3-dioxan-2-yl]phenol (CID 126546023) is 2-[(6S)-4-[5-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]-2-hydroxypentyl]-6-methyl-1,3-dioxan-2-yl]phenol.
What is the SMILES notation for 2-[(6S)-4-[5-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]-2-hydroxypentyl]-6-methyl-1,3-dioxan-2-yl]phenol?
The canonical SMILES for 2-[(6S)-4-[5-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]-2-hydroxypentyl]-6-methyl-1,3-dioxan-2-yl]phenol is CCC1CC(CCCC(O)CC2C[C@H](C)OC(c3ccccc3O)O2)OC(c2ccccc2O)O1.
What is the InChIKey of 2-[(6S)-4-[5-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]-2-hydroxypentyl]-6-methyl-1,3-dioxan-2-yl]phenol?
The InChIKey is UJKUZUKNJWIUJR-NLJHOJLISA-N. The full InChI is InChI=1S/C28H38O7/c1-3-20-17-21(34-28(33-20)24-12-5-7-14-26(24)31)10-8-9-19(29)16-22-15-18(2)32-27(35-22)23-11-4-6-13-25(23)30/h4-7,11-14,18-22,27-31H,3,8-10,15-17H2,1-2H3/t18-,19?,20?,21?,22?,27?,28?/m0/s1.
What are the key properties of 2-[(6S)-4-[5-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]-2-hydroxypentyl]-6-methyl-1,3-dioxan-2-yl]phenol?
2-[(6S)-4-[5-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]-2-hydroxypentyl]-6-methyl-1,3-dioxan-2-yl]phenol has a molecular weight of 486.61 g/mol, XLogP of 5.49, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S)-4-[5-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]-2-hydroxypentyl]-6-methyl-1,3-dioxan-2-yl]phenol is sourced from PubChem (CID 126546023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).