2,4,6-trioxatricyclo[3.3.1.03,7]nonane-8,9-diol

C6H8O5 — CID 130145131

IUPAC2,4,6-trioxatricyclo[3.3.1.03,7]nonane-8,9-diol
SMILESOC1C2OC3OC1C(O)C3O2
InChIInChI=1S/C6H8O5/c7-1-3-2(8)5-10-4(1)6(9-3)11-5/h1-8H
InChIKeyMQLVUUKMWOHFPQ-UHFFFAOYSA-N
MW160.12 g/mol
LogP-1.81
Rot. Bonds

About 2,4,6-trioxatricyclo[3.3.1.03,7]nonane-8,9-diol

2,4,6-trioxatricyclo[3.3.1.03,7]nonane-8,9-diol (PubChem CID 130145131) has the molecular formula C6H8O5 and a molecular weight of 160.12 g/mol. Its IUPAC name is 2,4,6-trioxatricyclo[3.3.1.03,7]nonane-8,9-diol.

Molecular Properties

Compound Name2,4,6-trioxatricyclo[3.3.1.03,7]nonane-8,9-diol
PubChem CID130145131
Molecular FormulaC6H8O5
Molecular Weight160.12 g/mol
Exact Mass160.04
IUPAC Name2,4,6-trioxatricyclo[3.3.1.03,7]nonane-8,9-diol
SMILESOC1C2OC3OC1C(O)C3O2
InChIInChI=1S/C6H8O5/c7-1-3-2(8)5-10-4(1)6(9-3)11-5/h1-8H
InChIKeyMQLVUUKMWOHFPQ-UHFFFAOYSA-N
XLogP-1.81
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.12
LogP ≤ 5-1.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(3R,4S,6R)-3-amino-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol
CID 163838966
(3S,7S)-2,6-dioxatricyclo[3.3.0.03,7]octane-4,8-diol
CID 140835106
(1S,4R)-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol
CID 129027244
(1S,3R,6S,8R,11S,13R,16S,18R,21S,23R,26S,28R,31S,33S,36R,37S,39R,42R,45R,47R,49R,51R,53R,56S)-5,10,15,20,25,30,35,41-octakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,38,40-hexadecaoxanonacyclo[37.2.2.23,6.28,11.213,16.218,21.223,26.228,31.133,37]hexapentacontane-36,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol
CID 140890003
3,6,8,10-tetraoxatetracyclo[7.1.0.02,4.05,7]decane
CID 45120387
(1R,2R,4S,5S,7S,9R)-3,6,10-trioxatetracyclo[7.1.0.02,4.05,7]decan-8-ol
CID 12528736
(3S,6R)-3-propan-2-yl-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol
CID 89234801
(1R,3S,4R,7S,11S,12S,14R,16S,17R,20S,24S,25S)-5,18-bis(hydroxymethyl)-2,6,8,15,19,21,27,29-octaoxapentacyclo[21.3.1.13,7.110,14.116,20]triacontane-4,11,12,13,17,24,25,26,28,30-decol
CID 91408528
(3S)-4-methoxy-3-methyl-2,7-dioxabicyclo[4.1.0]heptan-5-ol
CID 122596436
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38S,39S,40S,41S,42S,43S,44S,45S,46S,47S,48S,49S)-36,38,40,42,44,46,48-heptaamino-5,10,15,20,25,30,35-heptakis(aminomethyl)-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-37,39,41,43,45,47,49-heptol;tetradecahydrochloride
CID 11480382
(5R,10R,15R,20R,25R,30R,35R,40R,41R,45R,47R,49R,50R,51R,53R,55R)-5,10,15,20,25,30,35,40-octakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol
CID 154626528

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trioxatricyclo[3.3.1.03,7]nonane-8,9-diol?
The IUPAC name of 2,4,6-trioxatricyclo[3.3.1.03,7]nonane-8,9-diol (CID 130145131) is 2,4,6-trioxatricyclo[3.3.1.03,7]nonane-8,9-diol.
What is the SMILES notation for 2,4,6-trioxatricyclo[3.3.1.03,7]nonane-8,9-diol?
The canonical SMILES for 2,4,6-trioxatricyclo[3.3.1.03,7]nonane-8,9-diol is OC1C2OC3OC1C(O)C3O2.
What is the InChIKey of 2,4,6-trioxatricyclo[3.3.1.03,7]nonane-8,9-diol?
The InChIKey is MQLVUUKMWOHFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O5/c7-1-3-2(8)5-10-4(1)6(9-3)11-5/h1-8H.
What are the key properties of 2,4,6-trioxatricyclo[3.3.1.03,7]nonane-8,9-diol?
2,4,6-trioxatricyclo[3.3.1.03,7]nonane-8,9-diol has a molecular weight of 160.12 g/mol, XLogP of -1.81, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trioxatricyclo[3.3.1.03,7]nonane-8,9-diol is sourced from PubChem (CID 130145131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).