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

C50H78O17S — CID 162027626

IUPAC3-[(6S)-4-[5-[6-ethyl-2-(3-hydroxyphenyl)-1,3-dioxan-4-yl]-2-hydroxypentyl]-6-methyl-1,3-dioxan-2-yl]phenol;3-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(c3cccc(O)c3)O2)OC(c2cccc(O)c2)O1.CS(=O)(=O)O.O=Cc1cccc(O)c1
InChIInChI=1S/C28H38O7.C14H30O5.C7H6O2.CH4O3S/c1-3-24-17-25(34-28(33-24)20-8-5-10-22(30)15-20)12-6-11-23(31)16-26-13-18(2)32-27(35-26)19-7-4-9-21(29)14-19;1-3-11(16)8-12(17)5-4-6-13(18)9-14(19)7-10(2)15;8-5-6-2-1-3-7(9)4-6;1-5(2,3)4/h4-5,7-10,14-15,18,23-31H,3,6,11-13,16-17H2,1-2H3;10-19H,3-9H2,1-2H3;1-5,9H;1H3,(H,2,3,4)/t18-,23?,24?,25?,26?,27?,28?;10-,11?,12?,13?,14?;;/m00../s1
InChIKeyUWZZLWLEUSOHTP-KHHQTGJBSA-N
MW983.22 g/mol
LogP6.76
Rot. Bonds21

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

3-[(6S)-4-[5-[6-ethyl-2-(3-hydroxyphenyl)-1,3-dioxan-4-yl]-2-hydroxypentyl]-6-methyl-1,3-dioxan-2-yl]phenol;3-hydroxybenzaldehyde;methanesulfonic acid;(2S)-tetradecane-2,4,6,10,12-pentol (PubChem CID 162027626) has the molecular formula C50H78O17S and a molecular weight of 983.22 g/mol. Its IUPAC name is 3-[(6S)-4-[5-[6-ethyl-2-(3-hydroxyphenyl)-1,3-dioxan-4-yl]-2-hydroxypentyl]-6-methyl-1,3-dioxan-2-yl]phenol;3-hydroxybenzaldehyde;methanesulfonic acid;(2S)-tetradecane-2,4,6,10,12-pentol.

Molecular Properties

Compound Name3-[(6S)-4-[5-[6-ethyl-2-(3-hydroxyphenyl)-1,3-dioxan-4-yl]-2-hydroxypentyl]-6-methyl-1,3-dioxan-2-yl]phenol;3-hydroxybenzaldehyde;methanesulfonic acid;(2S)-tetradecane-2,4,6,10,12-pentol
PubChem CID162027626
Molecular FormulaC50H78O17S
Molecular Weight983.22 g/mol
Exact Mass982.50
IUPAC Name3-[(6S)-4-[5-[6-ethyl-2-(3-hydroxyphenyl)-1,3-dioxan-4-yl]-2-hydroxypentyl]-6-methyl-1,3-dioxan-2-yl]phenol;3-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(c3cccc(O)c3)O2)OC(c2cccc(O)c2)O1.CS(=O)(=O)O.O=Cc1cccc(O)c1
InChIInChI=1S/C28H38O7.C14H30O5.C7H6O2.CH4O3S/c1-3-24-17-25(34-28(33-24)20-8-5-10-22(30)15-20)12-6-11-23(31)16-26-13-18(2)32-27(35-26)19-7-4-9-21(29)14-19;1-3-11(16)8-12(17)5-4-6-13(18)9-14(19)7-10(2)15;8-5-6-2-1-3-7(9)4-6;1-5(2,3)4/h4-5,7-10,14-15,18,23-31H,3,6,11-13,16-17H2,1-2H3;10-19H,3-9H2,1-2H3;1-5,9H;1H3,(H,2,3,4)/t18-,23?,24?,25?,26?,27?,28?;10-,11?,12?,13?,14?;;/m00../s1
InChIKeyUWZZLWLEUSOHTP-KHHQTGJBSA-N
XLogP6.76
TPSA290.43 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500983.22
LogP ≤ 56.76
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-[(6S)-4-[5-[6-ethyl-2-(3-hydroxyphenyl)-1,3-dioxan-4-yl]-2-hydroxypentyl]-6-methyl-1,3-dioxan-2-yl]phenol;3-hydroxybenzaldehyde;methanesulfonic acid;(2S)-tetradecane-2,4,6,10,12-pentol?
The IUPAC name of 3-[(6S)-4-[5-[6-ethyl-2-(3-hydroxyphenyl)-1,3-dioxan-4-yl]-2-hydroxypentyl]-6-methyl-1,3-dioxan-2-yl]phenol;3-hydroxybenzaldehyde;methanesulfonic acid;(2S)-tetradecane-2,4,6,10,12-pentol (CID 162027626) is 3-[(6S)-4-[5-[6-ethyl-2-(3-hydroxyphenyl)-1,3-dioxan-4-yl]-2-hydroxypentyl]-6-methyl-1,3-dioxan-2-yl]phenol;3-hydroxybenzaldehyde;methanesulfonic acid;(2S)-tetradecane-2,4,6,10,12-pentol.
What is the SMILES notation for 3-[(6S)-4-[5-[6-ethyl-2-(3-hydroxyphenyl)-1,3-dioxan-4-yl]-2-hydroxypentyl]-6-methyl-1,3-dioxan-2-yl]phenol;3-hydroxybenzaldehyde;methanesulfonic acid;(2S)-tetradecane-2,4,6,10,12-pentol?
The canonical SMILES for 3-[(6S)-4-[5-[6-ethyl-2-(3-hydroxyphenyl)-1,3-dioxan-4-yl]-2-hydroxypentyl]-6-methyl-1,3-dioxan-2-yl]phenol;3-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(c3cccc(O)c3)O2)OC(c2cccc(O)c2)O1.CS(=O)(=O)O.O=Cc1cccc(O)c1.
What is the InChIKey of 3-[(6S)-4-[5-[6-ethyl-2-(3-hydroxyphenyl)-1,3-dioxan-4-yl]-2-hydroxypentyl]-6-methyl-1,3-dioxan-2-yl]phenol;3-hydroxybenzaldehyde;methanesulfonic acid;(2S)-tetradecane-2,4,6,10,12-pentol?
The InChIKey is UWZZLWLEUSOHTP-KHHQTGJBSA-N. The full InChI is InChI=1S/C28H38O7.C14H30O5.C7H6O2.CH4O3S/c1-3-24-17-25(34-28(33-24)20-8-5-10-22(30)15-20)12-6-11-23(31)16-26-13-18(2)32-27(35-26)19-7-4-9-21(29)14-19;1-3-11(16)8-12(17)5-4-6-13(18)9-14(19)7-10(2)15;8-5-6-2-1-3-7(9)4-6;1-5(2,3)4/h4-5,7-10,14-15,18,23-31H,3,6,11-13,16-17H2,1-2H3;10-19H,3-9H2,1-2H3;1-5,9H;1H3,(H,2,3,4)/t18-,23?,24?,25?,26?,27?,28?;10-,11?,12?,13?,14?;;/m00../s1.
What are the key properties of 3-[(6S)-4-[5-[6-ethyl-2-(3-hydroxyphenyl)-1,3-dioxan-4-yl]-2-hydroxypentyl]-6-methyl-1,3-dioxan-2-yl]phenol;3-hydroxybenzaldehyde;methanesulfonic acid;(2S)-tetradecane-2,4,6,10,12-pentol?
3-[(6S)-4-[5-[6-ethyl-2-(3-hydroxyphenyl)-1,3-dioxan-4-yl]-2-hydroxypentyl]-6-methyl-1,3-dioxan-2-yl]phenol;3-hydroxybenzaldehyde;methanesulfonic acid;(2S)-tetradecane-2,4,6,10,12-pentol has a molecular weight of 983.22 g/mol, XLogP of 6.76, 21 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6S)-4-[5-[6-ethyl-2-(3-hydroxyphenyl)-1,3-dioxan-4-yl]-2-hydroxypentyl]-6-methyl-1,3-dioxan-2-yl]phenol;3-hydroxybenzaldehyde;methanesulfonic acid;(2S)-tetradecane-2,4,6,10,12-pentol is sourced from PubChem (CID 162027626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).