(1R,2R,4R,5R,6S)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-ol

C6H8O4 — CID 98289950

IUPAC(1R,2R,4R,5R,6S)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-ol
SMILESO[C@H]1[C@H]2O[C@H]2[C@@H]2OC[C@@H]1O2
InChIInChI=1S/C6H8O4/c7-3-2-1-8-6(9-2)5-4(3)10-5/h2-7H,1H2/t2-,3+,4+,5+,6+/m0/s1
InChIKeyRXDFVNWKKAAOSK-YDMGZANHSA-N
MW144.13 g/mol
LogP-1.13
Rot. Bonds

About (1R,2R,4R,5R,6S)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-ol

(1R,2R,4R,5R,6S)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-ol (PubChem CID 98289950) has the molecular formula C6H8O4 and a molecular weight of 144.13 g/mol. Its IUPAC name is (1R,2R,4R,5R,6S)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-ol.

Molecular Properties

Compound Name(1R,2R,4R,5R,6S)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-ol
PubChem CID98289950
Molecular FormulaC6H8O4
Molecular Weight144.13 g/mol
Exact Mass144.04
IUPAC Name(1R,2R,4R,5R,6S)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-ol
SMILESO[C@H]1[C@H]2O[C@H]2[C@@H]2OC[C@@H]1O2
InChIInChI=1S/C6H8O4/c7-3-2-1-8-6(9-2)5-4(3)10-5/h2-7H,1H2/t2-,3+,4+,5+,6+/m0/s1
InChIKeyRXDFVNWKKAAOSK-YDMGZANHSA-N
XLogP-1.13
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.13
LogP ≤ 5-1.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,2R,4R,5R,6S)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-ol with MolForge

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Related Compounds

(1R,2R,4S,5R,6R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-ol
CID 13145602
(1R,2S,4R,5S,6R)-5-fluoro-3,8,9-trioxatricyclo[4.2.1.02,4]nonane
CID 56934248
(1R,3S,4R,5R,8R)-2,6-dioxabicyclo[3.2.1]octane-3,4,8-triol
CID 57197659
(1R,3S,4R,5R,8S)-2,6-dioxabicyclo[3.2.1]octane-3,4,8-triol
CID 57323795
(1R,2S,3S,4R,5R)-3-amino-6,8-dioxabicyclo[3.2.1]octane-2,4-diol
CID 67699212
(1R,2S,3R,4S,5R)-4-iodo-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 126969579
3-amino-6,8-dioxabicyclo[3.2.1]octane-2,4-diol
CID 4867520
(1R,2S,3R,4S,5R)-4-amino-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 131124130
(1R,4R,5S,6R,7R,8R,11R,12S,13R,14R,15R,18R,19S,20R,21R,22R,25R,26S,27R,28R,29R,32R,33S,34R,35R,36R,39R,40S,41R,42R)-7,14,21,28,35,42-hexaamino-2,9,16,23,30,37,43,44,45,46,47,48-dodecaoxaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetracontane-5,6,12,13,19,20,26,27,33,34,40,41-dodecol
CID 46242229
(1R,2R,4R,6R,9R,10R,12R,14R,17R,18R,20R,22R,25R,26R,28R,30R,33R,34R,36R,38R,41R,42R,44R,46R,49R,50R,52R,54R,57R,58R,59R,60R,61R,62R,63R)-3,5,8,11,13,16,19,21,24,27,29,32,35,37,40,43,45,48,51,53,56-henicosaoxapentadecacyclo[50.4.1.14,9.112,17.120,25.128,33.136,41.144,49.02,54.06,10.014,18.022,26.030,34.038,42.046,50]trihexacontane-57,58,59,60,61,62,63-heptol
CID 11366658
4-methyl-2,7-dioxabicyclo[4.1.0]heptan-5-ol
CID 171562837
(3S,6S)-2-(hydroxymethyl)-6-[[(1R,4R,5R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]oxane-3,4,5-triol
CID 147292670

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,5R,6S)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-ol?
The IUPAC name of (1R,2R,4R,5R,6S)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-ol (CID 98289950) is (1R,2R,4R,5R,6S)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-ol.
What is the SMILES notation for (1R,2R,4R,5R,6S)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-ol?
The canonical SMILES for (1R,2R,4R,5R,6S)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-ol is O[C@H]1[C@H]2O[C@H]2[C@@H]2OC[C@@H]1O2.
What is the InChIKey of (1R,2R,4R,5R,6S)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-ol?
The InChIKey is RXDFVNWKKAAOSK-YDMGZANHSA-N. The full InChI is InChI=1S/C6H8O4/c7-3-2-1-8-6(9-2)5-4(3)10-5/h2-7H,1H2/t2-,3+,4+,5+,6+/m0/s1.
What are the key properties of (1R,2R,4R,5R,6S)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-ol?
(1R,2R,4R,5R,6S)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-ol has a molecular weight of 144.13 g/mol, XLogP of -1.13, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,5R,6S)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-ol is sourced from PubChem (CID 98289950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).