(1S,3R,4S,5S,8S)-3-methoxy-2,6-dioxabicyclo[3.2.1]octane-4,8-diol

C7H12O5 — CID 124680546

IUPAC(1S,3R,4S,5S,8S)-3-methoxy-2,6-dioxabicyclo[3.2.1]octane-4,8-diol
SMILESCO[C@@H]1O[C@H]2CO[C@H]([C@@H]1O)[C@H]2O
InChIInChI=1S/C7H12O5/c1-10-7-5(9)6-4(8)3(12-7)2-11-6/h3-9H,2H2,1H3/t3-,4-,5-,6-,7+/m0/s1
InChIKeyLYLSUYCOHWVOFS-AZEWMMITSA-N
MW176.17 g/mol
LogP-1.52
Rot. Bonds1

About (1S,3R,4S,5S,8S)-3-methoxy-2,6-dioxabicyclo[3.2.1]octane-4,8-diol

(1S,3R,4S,5S,8S)-3-methoxy-2,6-dioxabicyclo[3.2.1]octane-4,8-diol (PubChem CID 124680546) has the molecular formula C7H12O5 and a molecular weight of 176.17 g/mol. Its IUPAC name is (1S,3R,4S,5S,8S)-3-methoxy-2,6-dioxabicyclo[3.2.1]octane-4,8-diol.

Molecular Properties

Compound Name(1S,3R,4S,5S,8S)-3-methoxy-2,6-dioxabicyclo[3.2.1]octane-4,8-diol
PubChem CID124680546
Molecular FormulaC7H12O5
Molecular Weight176.17 g/mol
Exact Mass176.07
IUPAC Name(1S,3R,4S,5S,8S)-3-methoxy-2,6-dioxabicyclo[3.2.1]octane-4,8-diol
SMILESCO[C@@H]1O[C@H]2CO[C@H]([C@@H]1O)[C@H]2O
InChIInChI=1S/C7H12O5/c1-10-7-5(9)6-4(8)3(12-7)2-11-6/h3-9H,2H2,1H3/t3-,4-,5-,6-,7+/m0/s1
InChIKeyLYLSUYCOHWVOFS-AZEWMMITSA-N
XLogP-1.52
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 5-1.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,3R,4S,5S,8S)-3-methoxy-2,6-dioxabicyclo[3.2.1]octane-4,8-diol with MolForge

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Related Compounds

(1R,3S,4R,5R)-3-methoxy-2,6-dioxabicyclo[3.2.0]heptan-4-ol
CID 102212263
8-methoxy-3-methyl-2,4,7-trioxabicyclo[4.3.1]decane-9,10-diol
CID 552297
4-methoxy-2,6-dioxabicyclo[3.2.1]octane-3,8-diol
CID 21353693
(4aR,6S,7R,8S,8aS)-6-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 102240590
(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
(2R,5S)-4-[[(3R,8R)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-6-(hydroxymethyl)oxane-2,3,5-triol
CID 70916892
deuterio(fluoro)methane;6-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 159072924
(2S,3R,4R,5S)-2,5-dimethoxyoxolane-3,4-diol
CID 99945935
(3R,3aR,6aR)-3-hydroxy-2-methoxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 10241281
(4aR,6S,7R,8R,8aR)-6-methoxy-2-(2,3,4,5,6-pentafluorophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 101272898
(1R,6R,8R)-8-methoxy-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-ol
CID 71171615

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S,5S,8S)-3-methoxy-2,6-dioxabicyclo[3.2.1]octane-4,8-diol?
The IUPAC name of (1S,3R,4S,5S,8S)-3-methoxy-2,6-dioxabicyclo[3.2.1]octane-4,8-diol (CID 124680546) is (1S,3R,4S,5S,8S)-3-methoxy-2,6-dioxabicyclo[3.2.1]octane-4,8-diol.
What is the SMILES notation for (1S,3R,4S,5S,8S)-3-methoxy-2,6-dioxabicyclo[3.2.1]octane-4,8-diol?
The canonical SMILES for (1S,3R,4S,5S,8S)-3-methoxy-2,6-dioxabicyclo[3.2.1]octane-4,8-diol is CO[C@@H]1O[C@H]2CO[C@H]([C@@H]1O)[C@H]2O.
What is the InChIKey of (1S,3R,4S,5S,8S)-3-methoxy-2,6-dioxabicyclo[3.2.1]octane-4,8-diol?
The InChIKey is LYLSUYCOHWVOFS-AZEWMMITSA-N. The full InChI is InChI=1S/C7H12O5/c1-10-7-5(9)6-4(8)3(12-7)2-11-6/h3-9H,2H2,1H3/t3-,4-,5-,6-,7+/m0/s1.
What are the key properties of (1S,3R,4S,5S,8S)-3-methoxy-2,6-dioxabicyclo[3.2.1]octane-4,8-diol?
(1S,3R,4S,5S,8S)-3-methoxy-2,6-dioxabicyclo[3.2.1]octane-4,8-diol has a molecular weight of 176.17 g/mol, XLogP of -1.52, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S,5S,8S)-3-methoxy-2,6-dioxabicyclo[3.2.1]octane-4,8-diol is sourced from PubChem (CID 124680546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).