(1S,3R,4S,5R,6R,8R,11R,12S,13R,14R)-4,5,6,12,13,14-hexamethoxy-11-(methoxymethyl)-2,7,10,15-tetraoxatricyclo[9.3.1.03,8]pentadecane

C19H34O11 — CID 102025585

IUPAC(1S,3R,4S,5R,6R,8R,11R,12S,13R,14R)-4,5,6,12,13,14-hexamethoxy-11-(methoxymethyl)-2,7,10,15-tetraoxatricyclo[9.3.1.03,8]pentadecane
SMILESCOC[C@@]12OC[C@H]3O[C@@H](OC)[C@H](OC)[C@@H](OC)[C@@H]3O[C@@H](O1)[C@H](OC)[C@@H](OC)[C@@H]2OC
InChIInChI=1S/C19H34O11/c1-20-9-19-16(25-6)13(22-3)15(24-5)18(30-19)29-11-10(8-27-19)28-17(26-7)14(23-4)12(11)21-2/h10-18H,8-9H2,1-7H3/t10-,11-,12+,13-,14-,15-,16+,17-,18+,19-/m1/s1
InChIKeyJOKDZBJLHKSRJT-VJPBGDPJSA-N
MW438.47 g/mol
LogP-0.45
Rot. Bonds8

About (1S,3R,4S,5R,6R,8R,11R,12S,13R,14R)-4,5,6,12,13,14-hexamethoxy-11-(methoxymethyl)-2,7,10,15-tetraoxatricyclo[9.3.1.03,8]pentadecane

(1S,3R,4S,5R,6R,8R,11R,12S,13R,14R)-4,5,6,12,13,14-hexamethoxy-11-(methoxymethyl)-2,7,10,15-tetraoxatricyclo[9.3.1.03,8]pentadecane (PubChem CID 102025585) has the molecular formula C19H34O11 and a molecular weight of 438.47 g/mol. Its IUPAC name is (1S,3R,4S,5R,6R,8R,11R,12S,13R,14R)-4,5,6,12,13,14-hexamethoxy-11-(methoxymethyl)-2,7,10,15-tetraoxatricyclo[9.3.1.03,8]pentadecane.

Molecular Properties

Compound Name(1S,3R,4S,5R,6R,8R,11R,12S,13R,14R)-4,5,6,12,13,14-hexamethoxy-11-(methoxymethyl)-2,7,10,15-tetraoxatricyclo[9.3.1.03,8]pentadecane
PubChem CID102025585
Molecular FormulaC19H34O11
Molecular Weight438.47 g/mol
Exact Mass438.21
IUPAC Name(1S,3R,4S,5R,6R,8R,11R,12S,13R,14R)-4,5,6,12,13,14-hexamethoxy-11-(methoxymethyl)-2,7,10,15-tetraoxatricyclo[9.3.1.03,8]pentadecane
SMILESCOC[C@@]12OC[C@H]3O[C@@H](OC)[C@H](OC)[C@@H](OC)[C@@H]3O[C@@H](O1)[C@H](OC)[C@@H](OC)[C@@H]2OC
InChIInChI=1S/C19H34O11/c1-20-9-19-16(25-6)13(22-3)15(24-5)18(30-19)29-11-10(8-27-19)28-17(26-7)14(23-4)12(11)21-2/h10-18H,8-9H2,1-7H3/t10-,11-,12+,13-,14-,15-,16+,17-,18+,19-/m1/s1
InChIKeyJOKDZBJLHKSRJT-VJPBGDPJSA-N
XLogP-0.45
TPSA101.53 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.47
LogP ≤ 5-0.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze (1S,3R,4S,5R,6R,8R,11R,12S,13R,14R)-4,5,6,12,13,14-hexamethoxy-11-(methoxymethyl)-2,7,10,15-tetraoxatricyclo[9.3.1.03,8]pentadecane with MolForge

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Related Compounds

4,5,13,14,23,24,32,33,44,45,46,47,50,51-tetradecamethoxy-10,19,29,38,43-pentakis(methoxymethyl)-2,9,11,16,18,21,28,30,35,37,40,42,48,49,52,53-hexadecaoxadecacyclo[39.2.2.217,20.236,39.13,7.16,12.122,26.125,31.010,15.029,34]tripentacontane
CID 177497370
(2S,4aR,6S,7R,8S,8aR)-6,7,8-trimethoxy-2-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 100941912
(4aR,6R,7R,8S,8aS)-6,7,8-trimethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 11514180
(1R,2S,6R,7R,9R)-7-methoxy-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 14077905
(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 12874883
(4aR,6S,7R,8S,8aS)-6-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 12897372
(3aR,5R,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 12874878
(4aR,6S,7S,8R,8aS)-6-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 71750396
(2S,4aR,6R,7R,8S,8aS)-6,7,8-trimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 92843937
CID 169285047
CID 169285047
2,3,4,5,6-pentamethoxyoxane
CID 568209
(1R,3S,4R,5R)-3-methoxy-2,6-dioxabicyclo[3.2.0]heptan-4-ol
CID 102212263

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S,5R,6R,8R,11R,12S,13R,14R)-4,5,6,12,13,14-hexamethoxy-11-(methoxymethyl)-2,7,10,15-tetraoxatricyclo[9.3.1.03,8]pentadecane?
The IUPAC name of (1S,3R,4S,5R,6R,8R,11R,12S,13R,14R)-4,5,6,12,13,14-hexamethoxy-11-(methoxymethyl)-2,7,10,15-tetraoxatricyclo[9.3.1.03,8]pentadecane (CID 102025585) is (1S,3R,4S,5R,6R,8R,11R,12S,13R,14R)-4,5,6,12,13,14-hexamethoxy-11-(methoxymethyl)-2,7,10,15-tetraoxatricyclo[9.3.1.03,8]pentadecane.
What is the SMILES notation for (1S,3R,4S,5R,6R,8R,11R,12S,13R,14R)-4,5,6,12,13,14-hexamethoxy-11-(methoxymethyl)-2,7,10,15-tetraoxatricyclo[9.3.1.03,8]pentadecane?
The canonical SMILES for (1S,3R,4S,5R,6R,8R,11R,12S,13R,14R)-4,5,6,12,13,14-hexamethoxy-11-(methoxymethyl)-2,7,10,15-tetraoxatricyclo[9.3.1.03,8]pentadecane is COC[C@@]12OC[C@H]3O[C@@H](OC)[C@H](OC)[C@@H](OC)[C@@H]3O[C@@H](O1)[C@H](OC)[C@@H](OC)[C@@H]2OC.
What is the InChIKey of (1S,3R,4S,5R,6R,8R,11R,12S,13R,14R)-4,5,6,12,13,14-hexamethoxy-11-(methoxymethyl)-2,7,10,15-tetraoxatricyclo[9.3.1.03,8]pentadecane?
The InChIKey is JOKDZBJLHKSRJT-VJPBGDPJSA-N. The full InChI is InChI=1S/C19H34O11/c1-20-9-19-16(25-6)13(22-3)15(24-5)18(30-19)29-11-10(8-27-19)28-17(26-7)14(23-4)12(11)21-2/h10-18H,8-9H2,1-7H3/t10-,11-,12+,13-,14-,15-,16+,17-,18+,19-/m1/s1.
What are the key properties of (1S,3R,4S,5R,6R,8R,11R,12S,13R,14R)-4,5,6,12,13,14-hexamethoxy-11-(methoxymethyl)-2,7,10,15-tetraoxatricyclo[9.3.1.03,8]pentadecane?
(1S,3R,4S,5R,6R,8R,11R,12S,13R,14R)-4,5,6,12,13,14-hexamethoxy-11-(methoxymethyl)-2,7,10,15-tetraoxatricyclo[9.3.1.03,8]pentadecane has a molecular weight of 438.47 g/mol, XLogP of -0.45, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S,5R,6R,8R,11R,12S,13R,14R)-4,5,6,12,13,14-hexamethoxy-11-(methoxymethyl)-2,7,10,15-tetraoxatricyclo[9.3.1.03,8]pentadecane is sourced from PubChem (CID 102025585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).