1,4-dihydroxy-3-methoxy-6-oxabicyclo[3.2.1]octan-7-one

C8H12O5 — CID 20577965

IUPAC1,4-dihydroxy-3-methoxy-6-oxabicyclo[3.2.1]octan-7-one
SMILESCOC1CC2(O)CC(OC2=O)C1O
InChIInChI=1S/C8H12O5/c1-12-4-2-8(11)3-5(6(4)9)13-7(8)10/h4-6,9,11H,2-3H2,1H3
InChIKeyRXQGNABPEDCOIH-UHFFFAOYSA-N
MW188.18 g/mol
LogP-1.19
Rot. Bonds1

About 1,4-dihydroxy-3-methoxy-6-oxabicyclo[3.2.1]octan-7-one

1,4-dihydroxy-3-methoxy-6-oxabicyclo[3.2.1]octan-7-one (PubChem CID 20577965) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is 1,4-dihydroxy-3-methoxy-6-oxabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name1,4-dihydroxy-3-methoxy-6-oxabicyclo[3.2.1]octan-7-one
PubChem CID20577965
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Name1,4-dihydroxy-3-methoxy-6-oxabicyclo[3.2.1]octan-7-one
SMILESCOC1CC2(O)CC(OC2=O)C1O
InChIInChI=1S/C8H12O5/c1-12-4-2-8(11)3-5(6(4)9)13-7(8)10/h4-6,9,11H,2-3H2,1H3
InChIKeyRXQGNABPEDCOIH-UHFFFAOYSA-N
XLogP-1.19
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 5-1.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Quinate
CID 6508
1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid
CID 1064
Npc248056
CID 1560034
Npc47993
CID 37439
Methyl (3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarboxylate
CID 10932637
Quinic acid tetraacetate
CID 11473864
(1S,3R,4R,5R)-1,3,4-trihydroxy-6-oxabicyclo(3.2.1)octan-7-one
CID 10125106
Methyl 1,3,4,5-tetrahydroxycyclohexane-1-carboxylate
CID 14314247
Quinide
CID 101711082
1,3,4,5-Tetrahydroxycyclohexane-1-carboxylate
CID 57817184
Quinic acid bisacetonide
CID 46230252
4-Hydroxy-3,5-dimethoxycyclohexane-1-carboxylic acid
CID 149428703

Frequently Asked Questions

What is the IUPAC name of 1,4-dihydroxy-3-methoxy-6-oxabicyclo[3.2.1]octan-7-one?
The IUPAC name of 1,4-dihydroxy-3-methoxy-6-oxabicyclo[3.2.1]octan-7-one (CID 20577965) is 1,4-dihydroxy-3-methoxy-6-oxabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for 1,4-dihydroxy-3-methoxy-6-oxabicyclo[3.2.1]octan-7-one?
The canonical SMILES for 1,4-dihydroxy-3-methoxy-6-oxabicyclo[3.2.1]octan-7-one is COC1CC2(O)CC(OC2=O)C1O.
What is the InChIKey of 1,4-dihydroxy-3-methoxy-6-oxabicyclo[3.2.1]octan-7-one?
The InChIKey is RXQGNABPEDCOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O5/c1-12-4-2-8(11)3-5(6(4)9)13-7(8)10/h4-6,9,11H,2-3H2,1H3.
What are the key properties of 1,4-dihydroxy-3-methoxy-6-oxabicyclo[3.2.1]octan-7-one?
1,4-dihydroxy-3-methoxy-6-oxabicyclo[3.2.1]octan-7-one has a molecular weight of 188.18 g/mol, XLogP of -1.19, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dihydroxy-3-methoxy-6-oxabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 20577965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).