3-hydroxy-2,5,10-trioxatricyclo[5.2.1.04,8]decan-6-one

C7H8O5 — CID 102049379

IUPAC3-hydroxy-2,5,10-trioxatricyclo[5.2.1.04,8]decan-6-one
SMILESO=C1OC2C(O)OC3CC2C1O3
InChIInChI=1S/C7H8O5/c8-6-5-2-1-3(11-6)10-4(2)7(9)12-5/h2-6,8H,1H2
InChIKeySZYMTXLIPNMXEK-UHFFFAOYSA-N
MW172.14 g/mol
LogP-1.01
Rot. Bonds

About 3-hydroxy-2,5,10-trioxatricyclo[5.2.1.04,8]decan-6-one

3-hydroxy-2,5,10-trioxatricyclo[5.2.1.04,8]decan-6-one (PubChem CID 102049379) has the molecular formula C7H8O5 and a molecular weight of 172.14 g/mol. Its IUPAC name is 3-hydroxy-2,5,10-trioxatricyclo[5.2.1.04,8]decan-6-one.

Molecular Properties

Compound Name3-hydroxy-2,5,10-trioxatricyclo[5.2.1.04,8]decan-6-one
PubChem CID102049379
Molecular FormulaC7H8O5
Molecular Weight172.14 g/mol
Exact Mass172.04
IUPAC Name3-hydroxy-2,5,10-trioxatricyclo[5.2.1.04,8]decan-6-one
SMILESO=C1OC2C(O)OC3CC2C1O3
InChIInChI=1S/C7H8O5/c8-6-5-2-1-3(11-6)10-4(2)7(9)12-5/h2-6,8H,1H2
InChIKeySZYMTXLIPNMXEK-UHFFFAOYSA-N
XLogP-1.01
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.14
LogP ≤ 5-1.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3aS,6aR)-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-carboxylic acid
CID 101378285
(3aS,5R,6S,6aS)-6-hydroxy-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylic acid
CID 57558238
methyl (3aR,5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate
CID 13942420
(7R)-3-hydroxy-2,5,10-trioxatricyclo[5.2.1.04,8]decan-6-one
CID 101444764
(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylic acid
CID 9990018
ethyl 2-[(3aR,5S,6R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate
CID 10753813
(4S,5S)-4-(1,3-dioxolan-2-yl)-5-(hydroxymethyl)dihydrofuran-2(3H)-one
CID 11116788
CID 13942409
CID 13942409
methyl (3aR,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate
CID 53750387
methyl (3aR,4R,6S,6aS)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylate
CID 54268530
(3aS,4R,6aR)-4-hydroxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one
CID 58492185
(6S,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylic acid
CID 67402645

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,5,10-trioxatricyclo[5.2.1.04,8]decan-6-one?
The IUPAC name of 3-hydroxy-2,5,10-trioxatricyclo[5.2.1.04,8]decan-6-one (CID 102049379) is 3-hydroxy-2,5,10-trioxatricyclo[5.2.1.04,8]decan-6-one.
What is the SMILES notation for 3-hydroxy-2,5,10-trioxatricyclo[5.2.1.04,8]decan-6-one?
The canonical SMILES for 3-hydroxy-2,5,10-trioxatricyclo[5.2.1.04,8]decan-6-one is O=C1OC2C(O)OC3CC2C1O3.
What is the InChIKey of 3-hydroxy-2,5,10-trioxatricyclo[5.2.1.04,8]decan-6-one?
The InChIKey is SZYMTXLIPNMXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O5/c8-6-5-2-1-3(11-6)10-4(2)7(9)12-5/h2-6,8H,1H2.
What are the key properties of 3-hydroxy-2,5,10-trioxatricyclo[5.2.1.04,8]decan-6-one?
3-hydroxy-2,5,10-trioxatricyclo[5.2.1.04,8]decan-6-one has a molecular weight of 172.14 g/mol, XLogP of -1.01, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,5,10-trioxatricyclo[5.2.1.04,8]decan-6-one is sourced from PubChem (CID 102049379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).