(5R)-5-methyl-5-[(3R,5R)-3,4,5-trihydroxy-1,4-dimethylcyclohexyl]oxolan-2-one

C13H22O5 — CID 170989083

IUPAC(5R)-5-methyl-5-[(3R,5R)-3,4,5-trihydroxy-1,4-dimethylcyclohexyl]oxolan-2-one
SMILESCC1(O)[C@H](O)CC(C)([C@@]2(C)CCC(=O)O2)C[C@H]1O
InChIInChI=1S/C13H22O5/c1-11(12(2)5-4-10(16)18-12)6-8(14)13(3,17)9(15)7-11/h8-9,14-15,17H,4-7H2,1-3H3/t8-,9-,11?,12-,13?/m1/s1
InChIKeyMVPGZNAXCASMRH-BNILQKPKSA-N
MW258.31 g/mol
LogP0.35
Rot. Bonds1

About (5R)-5-methyl-5-[(3R,5R)-3,4,5-trihydroxy-1,4-dimethylcyclohexyl]oxolan-2-one

(5R)-5-methyl-5-[(3R,5R)-3,4,5-trihydroxy-1,4-dimethylcyclohexyl]oxolan-2-one (PubChem CID 170989083) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is (5R)-5-methyl-5-[(3R,5R)-3,4,5-trihydroxy-1,4-dimethylcyclohexyl]oxolan-2-one.

Molecular Properties

Compound Name(5R)-5-methyl-5-[(3R,5R)-3,4,5-trihydroxy-1,4-dimethylcyclohexyl]oxolan-2-one
PubChem CID170989083
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name(5R)-5-methyl-5-[(3R,5R)-3,4,5-trihydroxy-1,4-dimethylcyclohexyl]oxolan-2-one
SMILESCC1(O)[C@H](O)CC(C)([C@@]2(C)CCC(=O)O2)C[C@H]1O
InChIInChI=1S/C13H22O5/c1-11(12(2)5-4-10(16)18-12)6-8(14)13(3,17)9(15)7-11/h8-9,14-15,17H,4-7H2,1-3H3/t8-,9-,11?,12-,13?/m1/s1
InChIKeyMVPGZNAXCASMRH-BNILQKPKSA-N
XLogP0.35
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (5R)-5-methyl-5-[(3R,5R)-3,4,5-trihydroxy-1,4-dimethylcyclohexyl]oxolan-2-one with MolForge

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Launch Full Analysis

Related Compounds

9-hydroxy-7-methyl-1-oxaspiro[4.4]nonan-2-one
CID 122470158
(5S)-5-methyl-5-[(5R,10S,13S,14R,17S)-3,7,15-trihydroxy-4,4,10,13,14,17-hexamethyl-11-oxo-2,3,5,6,7,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one
CID 172991263
5-iodo-5-methyloxolan-2-one
CID 129281770
4-fluoro-4-methyl-1,6-dioxaspiro[4.4]nonane-2,7-dione
CID 89419588
5-(2-methoxy-1,3-dithian-2-yl)-5-methyloxolan-2-one
CID 11368663
5,6-dihydroxy-6-methyl-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 130142453
9-ethenyl-8-hydroxy-5,5,9,11b-tetramethyl-2,5a,6,7,8,10-hexahydro-1H-benzo[g][2]benzoxepine-3,11-dione
CID 163111536
(1S,3R,6R)-7,7-dimethylspiro[bicyclo[4.1.0]heptane-3,5'-oxolane]-2'-one
CID 101200321
6-butyl-1-methyl-2-oxabicyclo[4.1.0]heptan-3-one
CID 15455654
5-[5-(bromomethyl)-5-hydroxyoxolan-2-yl]-5-methyloxolan-2-one
CID 12944769
(1S,3S,4R,5R)-4,6,6-trimethylbicyclo[3.1.1]heptane-1,3,4-triol
CID 101264945
5-(2-hydroxy-2-methylpropyl)-5-methyloxolan-2-one
CID 174285026

Frequently Asked Questions

What is the IUPAC name of (5R)-5-methyl-5-[(3R,5R)-3,4,5-trihydroxy-1,4-dimethylcyclohexyl]oxolan-2-one?
The IUPAC name of (5R)-5-methyl-5-[(3R,5R)-3,4,5-trihydroxy-1,4-dimethylcyclohexyl]oxolan-2-one (CID 170989083) is (5R)-5-methyl-5-[(3R,5R)-3,4,5-trihydroxy-1,4-dimethylcyclohexyl]oxolan-2-one.
What is the SMILES notation for (5R)-5-methyl-5-[(3R,5R)-3,4,5-trihydroxy-1,4-dimethylcyclohexyl]oxolan-2-one?
The canonical SMILES for (5R)-5-methyl-5-[(3R,5R)-3,4,5-trihydroxy-1,4-dimethylcyclohexyl]oxolan-2-one is CC1(O)[C@H](O)CC(C)([C@@]2(C)CCC(=O)O2)C[C@H]1O.
What is the InChIKey of (5R)-5-methyl-5-[(3R,5R)-3,4,5-trihydroxy-1,4-dimethylcyclohexyl]oxolan-2-one?
The InChIKey is MVPGZNAXCASMRH-BNILQKPKSA-N. The full InChI is InChI=1S/C13H22O5/c1-11(12(2)5-4-10(16)18-12)6-8(14)13(3,17)9(15)7-11/h8-9,14-15,17H,4-7H2,1-3H3/t8-,9-,11?,12-,13?/m1/s1.
What are the key properties of (5R)-5-methyl-5-[(3R,5R)-3,4,5-trihydroxy-1,4-dimethylcyclohexyl]oxolan-2-one?
(5R)-5-methyl-5-[(3R,5R)-3,4,5-trihydroxy-1,4-dimethylcyclohexyl]oxolan-2-one has a molecular weight of 258.31 g/mol, XLogP of 0.35, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-methyl-5-[(3R,5R)-3,4,5-trihydroxy-1,4-dimethylcyclohexyl]oxolan-2-one is sourced from PubChem (CID 170989083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).