2,3-dihydroxybenzaldehyde;3-[(6S)-4-[5-[2-(2,3-dihydroxyphenyl)-6-ethyl-1,3-dioxan-4-yl]-2-hydroxypentyl]-6-methyl-1,3-dioxan-2-yl]benzene-1,2-diol;methanesulfonic acid;(2S)-tetradecane-2,4,6,10,12-pentol

C50H78O20S — CID 158941086

IUPAC2,3-dihydroxybenzaldehyde;3-[(6S)-4-[5-[2-(2,3-dihydroxyphenyl)-6-ethyl-1,3-dioxan-4-yl]-2-hydroxypentyl]-6-methyl-1,3-dioxan-2-yl]benzene-1,2-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(c3cccc(O)c3O)O2)OC(c2cccc(O)c2O)O1.CS(=O)(=O)O.O=Cc1cccc(O)c1O
InChIInChI=1S/C28H38O9.C14H30O5.C7H6O3.CH4O3S/c1-3-18-15-19(36-28(35-18)22-10-6-12-24(31)26(22)33)8-4-7-17(29)14-20-13-16(2)34-27(37-20)21-9-5-11-23(30)25(21)32;1-3-11(16)8-12(17)5-4-6-13(18)9-14(19)7-10(2)15;8-4-5-2-1-3-6(9)7(5)10;1-5(2,3)4/h5-6,9-12,16-20,27-33H,3-4,7-8,13-15H2,1-2H3;10-19H,3-9H2,1-2H3;1-4,9-10H;1H3,(H,2,3,4)/t16-,17?,18?,19?,20?,27?,28?;10-,11?,12?,13?,14?;;/m00../s1
InChIKeyBNIMCNXIPDNSBA-SBVKVMFWSA-N
MW1031.22 g/mol
LogP5.88
Rot. Bonds21

About 2,3-dihydroxybenzaldehyde;3-[(6S)-4-[5-[2-(2,3-dihydroxyphenyl)-6-ethyl-1,3-dioxan-4-yl]-2-hydroxypentyl]-6-methyl-1,3-dioxan-2-yl]benzene-1,2-diol;methanesulfonic acid;(2S)-tetradecane-2,4,6,10,12-pentol

2,3-dihydroxybenzaldehyde;3-[(6S)-4-[5-[2-(2,3-dihydroxyphenyl)-6-ethyl-1,3-dioxan-4-yl]-2-hydroxypentyl]-6-methyl-1,3-dioxan-2-yl]benzene-1,2-diol;methanesulfonic acid;(2S)-tetradecane-2,4,6,10,12-pentol (PubChem CID 158941086) has the molecular formula C50H78O20S and a molecular weight of 1031.22 g/mol. Its IUPAC name is 2,3-dihydroxybenzaldehyde;3-[(6S)-4-[5-[2-(2,3-dihydroxyphenyl)-6-ethyl-1,3-dioxan-4-yl]-2-hydroxypentyl]-6-methyl-1,3-dioxan-2-yl]benzene-1,2-diol;methanesulfonic acid;(2S)-tetradecane-2,4,6,10,12-pentol.

Molecular Properties

Compound Name2,3-dihydroxybenzaldehyde;3-[(6S)-4-[5-[2-(2,3-dihydroxyphenyl)-6-ethyl-1,3-dioxan-4-yl]-2-hydroxypentyl]-6-methyl-1,3-dioxan-2-yl]benzene-1,2-diol;methanesulfonic acid;(2S)-tetradecane-2,4,6,10,12-pentol
PubChem CID158941086
Molecular FormulaC50H78O20S
Molecular Weight1031.22 g/mol
Exact Mass1030.48
IUPAC Name2,3-dihydroxybenzaldehyde;3-[(6S)-4-[5-[2-(2,3-dihydroxyphenyl)-6-ethyl-1,3-dioxan-4-yl]-2-hydroxypentyl]-6-methyl-1,3-dioxan-2-yl]benzene-1,2-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(c3cccc(O)c3O)O2)OC(c2cccc(O)c2O)O1.CS(=O)(=O)O.O=Cc1cccc(O)c1O
InChIInChI=1S/C28H38O9.C14H30O5.C7H6O3.CH4O3S/c1-3-18-15-19(36-28(35-18)22-10-6-12-24(31)26(22)33)8-4-7-17(29)14-20-13-16(2)34-27(37-20)21-9-5-11-23(30)25(21)32;1-3-11(16)8-12(17)5-4-6-13(18)9-14(19)7-10(2)15;8-4-5-2-1-3-6(9)7(5)10;1-5(2,3)4/h5-6,9-12,16-20,27-33H,3-4,7-8,13-15H2,1-2H3;10-19H,3-9H2,1-2H3;1-4,9-10H;1H3,(H,2,3,4)/t16-,17?,18?,19?,20?,27?,28?;10-,11?,12?,13?,14?;;/m00../s1
InChIKeyBNIMCNXIPDNSBA-SBVKVMFWSA-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': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybenzaldehyde;3-[(6S)-4-[5-[2-(2,3-dihydroxyphenyl)-6-ethyl-1,3-dioxan-4-yl]-2-hydroxypentyl]-6-methyl-1,3-dioxan-2-yl]benzene-1,2-diol;methanesulfonic acid;(2S)-tetradecane-2,4,6,10,12-pentol?
The IUPAC name of 2,3-dihydroxybenzaldehyde;3-[(6S)-4-[5-[2-(2,3-dihydroxyphenyl)-6-ethyl-1,3-dioxan-4-yl]-2-hydroxypentyl]-6-methyl-1,3-dioxan-2-yl]benzene-1,2-diol;methanesulfonic acid;(2S)-tetradecane-2,4,6,10,12-pentol (CID 158941086) is 2,3-dihydroxybenzaldehyde;3-[(6S)-4-[5-[2-(2,3-dihydroxyphenyl)-6-ethyl-1,3-dioxan-4-yl]-2-hydroxypentyl]-6-methyl-1,3-dioxan-2-yl]benzene-1,2-diol;methanesulfonic acid;(2S)-tetradecane-2,4,6,10,12-pentol.
What is the SMILES notation for 2,3-dihydroxybenzaldehyde;3-[(6S)-4-[5-[2-(2,3-dihydroxyphenyl)-6-ethyl-1,3-dioxan-4-yl]-2-hydroxypentyl]-6-methyl-1,3-dioxan-2-yl]benzene-1,2-diol;methanesulfonic acid;(2S)-tetradecane-2,4,6,10,12-pentol?
The canonical SMILES for 2,3-dihydroxybenzaldehyde;3-[(6S)-4-[5-[2-(2,3-dihydroxyphenyl)-6-ethyl-1,3-dioxan-4-yl]-2-hydroxypentyl]-6-methyl-1,3-dioxan-2-yl]benzene-1,2-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(c3cccc(O)c3O)O2)OC(c2cccc(O)c2O)O1.CS(=O)(=O)O.O=Cc1cccc(O)c1O.
What is the InChIKey of 2,3-dihydroxybenzaldehyde;3-[(6S)-4-[5-[2-(2,3-dihydroxyphenyl)-6-ethyl-1,3-dioxan-4-yl]-2-hydroxypentyl]-6-methyl-1,3-dioxan-2-yl]benzene-1,2-diol;methanesulfonic acid;(2S)-tetradecane-2,4,6,10,12-pentol?
The InChIKey is BNIMCNXIPDNSBA-SBVKVMFWSA-N. The full InChI is InChI=1S/C28H38O9.C14H30O5.C7H6O3.CH4O3S/c1-3-18-15-19(36-28(35-18)22-10-6-12-24(31)26(22)33)8-4-7-17(29)14-20-13-16(2)34-27(37-20)21-9-5-11-23(30)25(21)32;1-3-11(16)8-12(17)5-4-6-13(18)9-14(19)7-10(2)15;8-4-5-2-1-3-6(9)7(5)10;1-5(2,3)4/h5-6,9-12,16-20,27-33H,3-4,7-8,13-15H2,1-2H3;10-19H,3-9H2,1-2H3;1-4,9-10H;1H3,(H,2,3,4)/t16-,17?,18?,19?,20?,27?,28?;10-,11?,12?,13?,14?;;/m00../s1.
What are the key properties of 2,3-dihydroxybenzaldehyde;3-[(6S)-4-[5-[2-(2,3-dihydroxyphenyl)-6-ethyl-1,3-dioxan-4-yl]-2-hydroxypentyl]-6-methyl-1,3-dioxan-2-yl]benzene-1,2-diol;methanesulfonic acid;(2S)-tetradecane-2,4,6,10,12-pentol?
2,3-dihydroxybenzaldehyde;3-[(6S)-4-[5-[2-(2,3-dihydroxyphenyl)-6-ethyl-1,3-dioxan-4-yl]-2-hydroxypentyl]-6-methyl-1,3-dioxan-2-yl]benzene-1,2-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 2,3-dihydroxybenzaldehyde;3-[(6S)-4-[5-[2-(2,3-dihydroxyphenyl)-6-ethyl-1,3-dioxan-4-yl]-2-hydroxypentyl]-6-methyl-1,3-dioxan-2-yl]benzene-1,2-diol;methanesulfonic acid;(2S)-tetradecane-2,4,6,10,12-pentol is sourced from PubChem (CID 158941086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).