(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[(1R,12R)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl]peroxy]oxane-3,4,5-triol

C22H22O11 — CID 162981019

IUPAC(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[(1R,12R)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl]peroxy]oxane-3,4,5-triol
SMILESOC[C@@H]1O[C@H](OOc2ccc3c(c2)OC[C@H]2c4cc5c(cc4O[C@@H]32)OCO5)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H22O11/c23-6-17-18(24)19(25)20(26)22(31-17)33-32-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)30-21(10)12/h1-5,12,17-26H,6-8H2/t12-,17-,18+,19+,20-,21-,22+/m0/s1
InChIKeySNEWRHSAAVMYGE-YBNZSDQOSA-N
MW462.41 g/mol
LogP0.14
Rot. Bonds4

About (2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[(1R,12R)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl]peroxy]oxane-3,4,5-triol

(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[(1R,12R)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl]peroxy]oxane-3,4,5-triol (PubChem CID 162981019) has the molecular formula C22H22O11 and a molecular weight of 462.41 g/mol. Its IUPAC name is (2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[(1R,12R)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl]peroxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[(1R,12R)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl]peroxy]oxane-3,4,5-triol
PubChem CID162981019
Molecular FormulaC22H22O11
Molecular Weight462.41 g/mol
Exact Mass462.12
IUPAC Name(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[(1R,12R)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl]peroxy]oxane-3,4,5-triol
SMILESOC[C@@H]1O[C@H](OOc2ccc3c(c2)OC[C@H]2c4cc5c(cc4O[C@@H]32)OCO5)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H22O11/c23-6-17-18(24)19(25)20(26)22(31-17)33-32-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)30-21(10)12/h1-5,12,17-26H,6-8H2/t12-,17-,18+,19+,20-,21-,22+/m0/s1
InChIKeySNEWRHSAAVMYGE-YBNZSDQOSA-N
XLogP0.14
TPSA145.53 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.41
LogP ≤ 50.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze (2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[(1R,12R)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl]peroxy]oxane-3,4,5-triol with MolForge

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Related Compounds

(3S,4R,6S)-2-(hydroxymethyl)-6-[[(1R,12R)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl]oxy]oxane-3,4,5-triol
CID 156620270
(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[[(1R,12S)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl]oxy]oxane-3,4,5-triol
CID 162993591
(2R,3S,4R,5R,6S)-2-[[(6aS,11aS)-9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124915475
3-oxo-3-[[3,4,6-trihydroxy-5-(5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-ylperoxy)oxan-2-yl]methoxy]propanoic acid
CID 162826363
(2R,3S,4R,5R,6S)-2-[[(6aS,11aS)-4-hydroxy-3-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162930691
3-[[(2R,3S,4S,5R,6R)-6-(2-aminoethoxy)-3,4-dihydroxy-5-[[(1S,6R,12S)-6-(hydroxymethyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-yl]peroxy]oxan-2-yl]methoxy]-3-oxopropanoic acid
CID 162804066
(1R,12R)-15,16-dimethoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene
CID 44584106
3-(6-methyl-1,3-benzodioxol-5-yl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 15986964
3-[[(3R,6R,7R,9R,10S,11R)-9-(2-aminoethoxy)-11-hydroxy-3-(hydroxymethyl)-10-[[(1S,12R)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-yl]peroxy]-1,8-dioxaspiro[5.5]undecan-7-yl]methoxy]-3-oxopropanoic acid
CID 162810554
(2S,3R,4S,5S,6R)-2-[3-[2-(1,3-benzodioxol-5-yl)ethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 172871534
3-[[6-(2-aminoethoxy)-4-hydroxy-5-[[16-[(3-hydroxyphenyl)methyl]-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-yl]peroxy]-3-(3-hydroxypropoxy)oxan-2-yl]methoxy]-3-oxopropanoic acid
CID 162821881
(1S,13S)-6,8,11,17,19,23-hexaoxahexacyclo[11.10.0.02,10.05,9.014,22.016,20]tricosa-2(10),3,5(9),14,16(20),21-hexaene
CID 162912586

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[(1R,12R)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl]peroxy]oxane-3,4,5-triol?
The IUPAC name of (2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[(1R,12R)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl]peroxy]oxane-3,4,5-triol (CID 162981019) is (2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[(1R,12R)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl]peroxy]oxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[(1R,12R)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl]peroxy]oxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[(1R,12R)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl]peroxy]oxane-3,4,5-triol is OC[C@@H]1O[C@H](OOc2ccc3c(c2)OC[C@H]2c4cc5c(cc4O[C@@H]32)OCO5)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[(1R,12R)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl]peroxy]oxane-3,4,5-triol?
The InChIKey is SNEWRHSAAVMYGE-YBNZSDQOSA-N. The full InChI is InChI=1S/C22H22O11/c23-6-17-18(24)19(25)20(26)22(31-17)33-32-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)30-21(10)12/h1-5,12,17-26H,6-8H2/t12-,17-,18+,19+,20-,21-,22+/m0/s1.
What are the key properties of (2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[(1R,12R)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl]peroxy]oxane-3,4,5-triol?
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[(1R,12R)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl]peroxy]oxane-3,4,5-triol has a molecular weight of 462.41 g/mol, XLogP of 0.14, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[(1R,12R)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl]peroxy]oxane-3,4,5-triol is sourced from PubChem (CID 162981019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).