(1R,2R,5S,6S,7S,8S,9R)-8,9-dihydroxy-5-(hydroxymethyl)-4-oxatricyclo[5.2.1.02,6]decan-3-one

C10H14O5 — CID 23256133

IUPAC(1R,2R,5S,6S,7S,8S,9R)-8,9-dihydroxy-5-(hydroxymethyl)-4-oxatricyclo[5.2.1.02,6]decan-3-one
SMILESO=C1O[C@H](CO)[C@H]2[C@@H]3C[C@@H]([C@@H](O)[C@H]3O)[C@@H]12
InChIInChI=1S/C10H14O5/c11-2-5-6-3-1-4(9(13)8(3)12)7(6)10(14)15-5/h3-9,11-13H,1-2H2/t3-,4+,5+,6+,7+,8-,9+/m0/s1
InChIKeyMDQZQWFSAXTGIT-DYQNEMCESA-N
MW214.22 g/mol
LogP-1.49
Rot. Bonds1

About (1R,2R,5S,6S,7S,8S,9R)-8,9-dihydroxy-5-(hydroxymethyl)-4-oxatricyclo[5.2.1.02,6]decan-3-one

(1R,2R,5S,6S,7S,8S,9R)-8,9-dihydroxy-5-(hydroxymethyl)-4-oxatricyclo[5.2.1.02,6]decan-3-one (PubChem CID 23256133) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is (1R,2R,5S,6S,7S,8S,9R)-8,9-dihydroxy-5-(hydroxymethyl)-4-oxatricyclo[5.2.1.02,6]decan-3-one.

Molecular Properties

Compound Name(1R,2R,5S,6S,7S,8S,9R)-8,9-dihydroxy-5-(hydroxymethyl)-4-oxatricyclo[5.2.1.02,6]decan-3-one
PubChem CID23256133
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name(1R,2R,5S,6S,7S,8S,9R)-8,9-dihydroxy-5-(hydroxymethyl)-4-oxatricyclo[5.2.1.02,6]decan-3-one
SMILESO=C1O[C@H](CO)[C@H]2[C@@H]3C[C@@H]([C@@H](O)[C@H]3O)[C@@H]12
InChIInChI=1S/C10H14O5/c11-2-5-6-3-1-4(9(13)8(3)12)7(6)10(14)15-5/h3-9,11-13H,1-2H2/t3-,4+,5+,6+,7+,8-,9+/m0/s1
InChIKeyMDQZQWFSAXTGIT-DYQNEMCESA-N
XLogP-1.49
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-1.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R,2R,5S,6S,7S,8S,9R)-8,9-dihydroxy-5-(hydroxymethyl)-4-oxatricyclo[5.2.1.02,6]decan-3-one with MolForge

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Launch Full Analysis

Related Compounds

6-Hydroxyhexahydro-2H-3,5-methanocyclopenta(b)furan-2-one
CID 432639
Flakinin A
CID 10588810
6-Hydroxy-2-oxohexahydro-2H-3,5-methanocyclopenta[b]furan-7-carboxylic acid
CID 3982632
Dimethyl 5,6-dihydroxybicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 134861584
2,2,2-Trifluoroethyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 57682224
1,1,1,3,3,3-Hexafluoropropan-2-yl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 57682227
[9-(Hydroxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-difluoroacetate
CID 58225700
[9-(Hydroxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-difluoropropanoate
CID 59602314
2-(2,2-Difluoropropanoyloxy)ethyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 59616290
3,3,4,4-Tetrafluorobutyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 89000845
3,3-Difluoropentyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 89594210
2,2-Difluoro-2-[(5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]acetic acid
CID 164789021

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,6S,7S,8S,9R)-8,9-dihydroxy-5-(hydroxymethyl)-4-oxatricyclo[5.2.1.02,6]decan-3-one?
The IUPAC name of (1R,2R,5S,6S,7S,8S,9R)-8,9-dihydroxy-5-(hydroxymethyl)-4-oxatricyclo[5.2.1.02,6]decan-3-one (CID 23256133) is (1R,2R,5S,6S,7S,8S,9R)-8,9-dihydroxy-5-(hydroxymethyl)-4-oxatricyclo[5.2.1.02,6]decan-3-one.
What is the SMILES notation for (1R,2R,5S,6S,7S,8S,9R)-8,9-dihydroxy-5-(hydroxymethyl)-4-oxatricyclo[5.2.1.02,6]decan-3-one?
The canonical SMILES for (1R,2R,5S,6S,7S,8S,9R)-8,9-dihydroxy-5-(hydroxymethyl)-4-oxatricyclo[5.2.1.02,6]decan-3-one is O=C1O[C@H](CO)[C@H]2[C@@H]3C[C@@H]([C@@H](O)[C@H]3O)[C@@H]12.
What is the InChIKey of (1R,2R,5S,6S,7S,8S,9R)-8,9-dihydroxy-5-(hydroxymethyl)-4-oxatricyclo[5.2.1.02,6]decan-3-one?
The InChIKey is MDQZQWFSAXTGIT-DYQNEMCESA-N. The full InChI is InChI=1S/C10H14O5/c11-2-5-6-3-1-4(9(13)8(3)12)7(6)10(14)15-5/h3-9,11-13H,1-2H2/t3-,4+,5+,6+,7+,8-,9+/m0/s1.
What are the key properties of (1R,2R,5S,6S,7S,8S,9R)-8,9-dihydroxy-5-(hydroxymethyl)-4-oxatricyclo[5.2.1.02,6]decan-3-one?
(1R,2R,5S,6S,7S,8S,9R)-8,9-dihydroxy-5-(hydroxymethyl)-4-oxatricyclo[5.2.1.02,6]decan-3-one has a molecular weight of 214.22 g/mol, XLogP of -1.49, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,6S,7S,8S,9R)-8,9-dihydroxy-5-(hydroxymethyl)-4-oxatricyclo[5.2.1.02,6]decan-3-one is sourced from PubChem (CID 23256133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).