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

C50H78O20S — CID 157088457

IUPAC2,5-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
SMILESCCC(O)CC(O)CCCC(O)CC(O)C[C@H](C)O.CCC1CC(CCCC(O)CC2C[C@H](C)OC(c3cc(O)ccc3O)O2)OC(c2cc(O)ccc2O)O1.CS(=O)(=O)O.O=Cc1cc(O)ccc1O
InChIInChI=1S/C28H38O9.C14H30O5.C7H6O3.CH4O3S/c1-3-20-15-21(36-28(35-20)24-14-19(31)8-10-26(24)33)6-4-5-17(29)12-22-11-16(2)34-27(37-22)23-13-18(30)7-9-25(23)32;1-3-11(16)8-12(17)5-4-6-13(18)9-14(19)7-10(2)15;8-4-5-3-6(9)1-2-7(5)10;1-5(2,3)4/h7-10,13-14,16-17,20-22,27-33H,3-6,11-12,15H2,1-2H3;10-19H,3-9H2,1-2H3;1-4,9-10H;1H3,(H,2,3,4)/t16-,17?,20?,21?,22?,27?,28?;10-,11?,12?,13?,14?;;/m00../s1
InChIKeyNKNICZBKYKQFGV-SSFNFBRNSA-N
MW1031.22 g/mol
LogP5.88
Rot. Bonds21

About 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

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 (PubChem CID 157088457) has the molecular formula C50H78O20S and a molecular weight of 1031.22 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,5-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
PubChem CID157088457
Molecular FormulaC50H78O20S
Molecular Weight1031.22 g/mol
Exact Mass1030.48
IUPAC Name2,5-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
SMILESCCC(O)CC(O)CCCC(O)CC(O)C[C@H](C)O.CCC1CC(CCCC(O)CC2C[C@H](C)OC(c3cc(O)ccc3O)O2)OC(c2cc(O)ccc2O)O1.CS(=O)(=O)O.O=Cc1cc(O)ccc1O
InChIInChI=1S/C28H38O9.C14H30O5.C7H6O3.CH4O3S/c1-3-20-15-21(36-28(35-20)24-14-19(31)8-10-26(24)33)6-4-5-17(29)12-22-11-16(2)34-27(37-22)23-13-18(30)7-9-25(23)32;1-3-11(16)8-12(17)5-4-6-13(18)9-14(19)7-10(2)15;8-4-5-3-6(9)1-2-7(5)10;1-5(2,3)4/h7-10,13-14,16-17,20-22,27-33H,3-6,11-12,15H2,1-2H3;10-19H,3-9H2,1-2H3;1-4,9-10H;1H3,(H,2,3,4)/t16-,17?,20?,21?,22?,27?,28?;10-,11?,12?,13?,14?;;/m00../s1
InChIKeyNKNICZBKYKQFGV-SSFNFBRNSA-N
XLogP5.88
TPSA351.12 Ų
H-Bond Donors13
H-Bond Acceptors19
Rotatable Bonds21
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001031.22
LogP ≤ 55.88
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(O)CC(O)CCCC(O)CC(O)C[C@H](C)O.CCC1CC(CCCC(O)CC2C[C@H](C)OC(c3cc(O)ccc3O)O2)OC(c2cc(O)ccc2O)O1.CS(=O)(=O)O.O=Cc1cc(O)ccc1O.
What is the InChIKey of 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?
The InChIKey is NKNICZBKYKQFGV-SSFNFBRNSA-N. The full InChI is InChI=1S/C28H38O9.C14H30O5.C7H6O3.CH4O3S/c1-3-20-15-21(36-28(35-20)24-14-19(31)8-10-26(24)33)6-4-5-17(29)12-22-11-16(2)34-27(37-22)23-13-18(30)7-9-25(23)32;1-3-11(16)8-12(17)5-4-6-13(18)9-14(19)7-10(2)15;8-4-5-3-6(9)1-2-7(5)10;1-5(2,3)4/h7-10,13-14,16-17,20-22,27-33H,3-6,11-12,15H2,1-2H3;10-19H,3-9H2,1-2H3;1-4,9-10H;1H3,(H,2,3,4)/t16-,17?,20?,21?,22?,27?,28?;10-,11?,12?,13?,14?;;/m00../s1.
What are the key properties of 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?
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 has a molecular weight of 1031.22 g/mol, XLogP of 5.88, 21 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157088457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).