3-[4-ethyl-6-[4-hydroxy-5-[(6S)-2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]benzene-1,2-diol;2-hydroxybenzaldehyde;methanesulfonic acid;(2S)-tetradecane-2,4,6,10,12-pentol

C50H78O18S — CID 157385645

IUPAC3-[4-ethyl-6-[4-hydroxy-5-[(6S)-2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]benzene-1,2-diol;2-hydroxybenzaldehyde;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(c3ccccc3O)O2)OC(c2cccc(O)c2O)O1.CS(=O)(=O)O.O=Cc1ccccc1O
InChIInChI=1S/C28H38O8.C14H30O5.C7H6O2.CH4O3S/c1-3-19-16-20(35-28(34-19)23-11-7-13-25(31)26(23)32)9-6-8-18(29)15-21-14-17(2)33-27(36-21)22-10-4-5-12-24(22)30;1-3-11(16)8-12(17)5-4-6-13(18)9-14(19)7-10(2)15;8-5-6-3-1-2-4-7(6)9;1-5(2,3)4/h4-5,7,10-13,17-21,27-32H,3,6,8-9,14-16H2,1-2H3;10-19H,3-9H2,1-2H3;1-5,9H;1H3,(H,2,3,4)/t17-,18?,19?,20?,21?,27?,28?;10-,11?,12?,13?,14?;;/m00../s1
InChIKeyUWLWBLNVNLGIDU-YQMGSJCNSA-N
MW999.22 g/mol
LogP6.47
Rot. Bonds21

About 3-[4-ethyl-6-[4-hydroxy-5-[(6S)-2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]benzene-1,2-diol;2-hydroxybenzaldehyde;methanesulfonic acid;(2S)-tetradecane-2,4,6,10,12-pentol

3-[4-ethyl-6-[4-hydroxy-5-[(6S)-2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]benzene-1,2-diol;2-hydroxybenzaldehyde;methanesulfonic acid;(2S)-tetradecane-2,4,6,10,12-pentol (PubChem CID 157385645) has the molecular formula C50H78O18S and a molecular weight of 999.22 g/mol. Its IUPAC name is 3-[4-ethyl-6-[4-hydroxy-5-[(6S)-2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]benzene-1,2-diol;2-hydroxybenzaldehyde;methanesulfonic acid;(2S)-tetradecane-2,4,6,10,12-pentol.

Molecular Properties

Compound Name3-[4-ethyl-6-[4-hydroxy-5-[(6S)-2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]benzene-1,2-diol;2-hydroxybenzaldehyde;methanesulfonic acid;(2S)-tetradecane-2,4,6,10,12-pentol
PubChem CID157385645
Molecular FormulaC50H78O18S
Molecular Weight999.22 g/mol
Exact Mass998.49
IUPAC Name3-[4-ethyl-6-[4-hydroxy-5-[(6S)-2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]benzene-1,2-diol;2-hydroxybenzaldehyde;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(c3ccccc3O)O2)OC(c2cccc(O)c2O)O1.CS(=O)(=O)O.O=Cc1ccccc1O
InChIInChI=1S/C28H38O8.C14H30O5.C7H6O2.CH4O3S/c1-3-19-16-20(35-28(34-19)23-11-7-13-25(31)26(23)32)9-6-8-18(29)15-21-14-17(2)33-27(36-21)22-10-4-5-12-24(22)30;1-3-11(16)8-12(17)5-4-6-13(18)9-14(19)7-10(2)15;8-5-6-3-1-2-4-7(6)9;1-5(2,3)4/h4-5,7,10-13,17-21,27-32H,3,6,8-9,14-16H2,1-2H3;10-19H,3-9H2,1-2H3;1-5,9H;1H3,(H,2,3,4)/t17-,18?,19?,20?,21?,27?,28?;10-,11?,12?,13?,14?;;/m00../s1
InChIKeyUWLWBLNVNLGIDU-YQMGSJCNSA-N
XLogP6.47
TPSA310.66 Ų
H-Bond Donors11
H-Bond Acceptors17
Rotatable Bonds21
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500999.22
LogP ≤ 56.47
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1017

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 3-[4-ethyl-6-[4-hydroxy-5-[(6S)-2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]benzene-1,2-diol;2-hydroxybenzaldehyde;methanesulfonic acid;(2S)-tetradecane-2,4,6,10,12-pentol?
The IUPAC name of 3-[4-ethyl-6-[4-hydroxy-5-[(6S)-2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]benzene-1,2-diol;2-hydroxybenzaldehyde;methanesulfonic acid;(2S)-tetradecane-2,4,6,10,12-pentol (CID 157385645) is 3-[4-ethyl-6-[4-hydroxy-5-[(6S)-2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]benzene-1,2-diol;2-hydroxybenzaldehyde;methanesulfonic acid;(2S)-tetradecane-2,4,6,10,12-pentol.
What is the SMILES notation for 3-[4-ethyl-6-[4-hydroxy-5-[(6S)-2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]benzene-1,2-diol;2-hydroxybenzaldehyde;methanesulfonic acid;(2S)-tetradecane-2,4,6,10,12-pentol?
The canonical SMILES for 3-[4-ethyl-6-[4-hydroxy-5-[(6S)-2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]benzene-1,2-diol;2-hydroxybenzaldehyde;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(c3ccccc3O)O2)OC(c2cccc(O)c2O)O1.CS(=O)(=O)O.O=Cc1ccccc1O.
What is the InChIKey of 3-[4-ethyl-6-[4-hydroxy-5-[(6S)-2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]benzene-1,2-diol;2-hydroxybenzaldehyde;methanesulfonic acid;(2S)-tetradecane-2,4,6,10,12-pentol?
The InChIKey is UWLWBLNVNLGIDU-YQMGSJCNSA-N. The full InChI is InChI=1S/C28H38O8.C14H30O5.C7H6O2.CH4O3S/c1-3-19-16-20(35-28(34-19)23-11-7-13-25(31)26(23)32)9-6-8-18(29)15-21-14-17(2)33-27(36-21)22-10-4-5-12-24(22)30;1-3-11(16)8-12(17)5-4-6-13(18)9-14(19)7-10(2)15;8-5-6-3-1-2-4-7(6)9;1-5(2,3)4/h4-5,7,10-13,17-21,27-32H,3,6,8-9,14-16H2,1-2H3;10-19H,3-9H2,1-2H3;1-5,9H;1H3,(H,2,3,4)/t17-,18?,19?,20?,21?,27?,28?;10-,11?,12?,13?,14?;;/m00../s1.
What are the key properties of 3-[4-ethyl-6-[4-hydroxy-5-[(6S)-2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]benzene-1,2-diol;2-hydroxybenzaldehyde;methanesulfonic acid;(2S)-tetradecane-2,4,6,10,12-pentol?
3-[4-ethyl-6-[4-hydroxy-5-[(6S)-2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]benzene-1,2-diol;2-hydroxybenzaldehyde;methanesulfonic acid;(2S)-tetradecane-2,4,6,10,12-pentol has a molecular weight of 999.22 g/mol, XLogP of 6.47, 21 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-ethyl-6-[4-hydroxy-5-[(6S)-2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]benzene-1,2-diol;2-hydroxybenzaldehyde;methanesulfonic acid;(2S)-tetradecane-2,4,6,10,12-pentol is sourced from PubChem (CID 157385645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).