5-(hydroxymethyl)-14-methyl-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol

C16H28O9 — CID 20871358

IUPAC5-(hydroxymethyl)-14-methyl-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol
SMILESCC1OC2OCCCCC3C(CO)OC(OC1C(O)C2O)C(O)C3O
InChIInChI=1S/C16H28O9/c1-7-14-11(19)13(21)15(23-7)22-5-3-2-4-8-9(6-17)24-16(25-14)12(20)10(8)18/h7-21H,2-6H2,1H3
InChIKeyWWAVULHTORUKKG-UHFFFAOYSA-N
MW364.39 g/mol
LogP-1.91
Rot. Bonds1

About 5-(hydroxymethyl)-14-methyl-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol

5-(hydroxymethyl)-14-methyl-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol (PubChem CID 20871358) has the molecular formula C16H28O9 and a molecular weight of 364.39 g/mol. Its IUPAC name is 5-(hydroxymethyl)-14-methyl-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol.

Molecular Properties

Compound Name5-(hydroxymethyl)-14-methyl-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol
PubChem CID20871358
Molecular FormulaC16H28O9
Molecular Weight364.39 g/mol
Exact Mass364.17
IUPAC Name5-(hydroxymethyl)-14-methyl-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol
SMILESCC1OC2OCCCCC3C(CO)OC(OC1C(O)C2O)C(O)C3O
InChIInChI=1S/C16H28O9/c1-7-14-11(19)13(21)15(23-7)22-5-3-2-4-8-9(6-17)24-16(25-14)12(20)10(8)18/h7-21H,2-6H2,1H3
InChIKeyWWAVULHTORUKKG-UHFFFAOYSA-N
XLogP-1.91
TPSA138.07 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 5-1.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

5,10,15,20,25,30,39-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,36,38-tetradecaoxaoctacyclo[35.2.2.23,6.28,11.213,16.218,21.223,26.228,31]tripentacontane-40,41,42,43,44,45,46,47,48,49,50,51,52,53-tetradecol
CID 176648323
(3R,12S,15S,17R)-5-ethyl-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol
CID 70861837
(3R,12S,15R,17S)-14-(hydroxymethyl)-5-[3-(methylamino)but-3-enyl]-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol
CID 157147480
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,25-tris(hydroxymethyl)-15,20,30,35-tetramethyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
CID 44606671
1-[[methyl-[[[(3R,12S,15R,17S)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylcarbamothioylamino]methyl]amino]methyl]-3-[[(3R,12S,15R,17S)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methyl]thiourea
CID 157239103
N-methyl-4-[[(3R,13S,16S,17S,18R,19S)-16,17,18,19-tetrahydroxy-5-(hydroxymethyl)-2,4,12,14-tetraoxatricyclo[11.2.2.23,6]nonadecan-15-yl]methylsulfanyl]butanethioamide
CID 89127859
ethane;bis((3S,12R)-14-(hydroxymethyl)-5-methanidyl-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol);bis(N-methanidylethenamine);tungsten;bis(yttrium)
CID 58852960
(3R,12R)-14-(hydroxymethyl)-5-[3-[[[4-[[(3R,12R)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylsulfanyl]but-1-en-2-ylamino]methylamino]methylamino]but-3-enylsulfanylmethyl]-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol
CID 58852953
2-amino-3-[[5,10,15,20,25,30,44-heptakis[(2-amino-2-carboxyethyl)sulfinylmethyl]-45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60-hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,41,43-hexadecaoxanonacyclo[40.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexacontan-35-yl]methylsulfinyl]propanoic acid
CID 140884174
cyclobutane;(1S,3S,6S,8S,11S,13S,16S,18R,21S,23S,26S,28R,31S,33R,36R,38R,40R,42R,44R,46S,48R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
CID 158888743
cyclobutane;5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
CID 158888747
sodium;8-(aminomethyl)-2,9-dioxabicyclo[5.2.2]undecane-10,11-diol;8-(azidomethyl)-2,9-dioxabicyclo[5.2.2]undecane-10,11-diol;8-(hydroxymethyl)-2,9-dioxabicyclo[5.2.2]undecane-10,11-diol;8-(iodomethyl)-2,9-dioxabicyclo[5.2.2]undecane-10,11-diol;8-(sulfanylmethyl)-2,9-dioxabicyclo[5.2.2]undecane-10,11-diol;azide
CID 159262816

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-14-methyl-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol?
The IUPAC name of 5-(hydroxymethyl)-14-methyl-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol (CID 20871358) is 5-(hydroxymethyl)-14-methyl-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol.
What is the SMILES notation for 5-(hydroxymethyl)-14-methyl-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol?
The canonical SMILES for 5-(hydroxymethyl)-14-methyl-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol is CC1OC2OCCCCC3C(CO)OC(OC1C(O)C2O)C(O)C3O.
What is the InChIKey of 5-(hydroxymethyl)-14-methyl-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol?
The InChIKey is WWAVULHTORUKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O9/c1-7-14-11(19)13(21)15(23-7)22-5-3-2-4-8-9(6-17)24-16(25-14)12(20)10(8)18/h7-21H,2-6H2,1H3.
What are the key properties of 5-(hydroxymethyl)-14-methyl-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol?
5-(hydroxymethyl)-14-methyl-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol has a molecular weight of 364.39 g/mol, XLogP of -1.91, 1 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-14-methyl-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol is sourced from PubChem (CID 20871358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).