(2R,4S,5R)-2-(2,2-dimethyl-1,3-dioxan-5-yl)-4,5-dihydroxy-5-methylcyclohexan-1-one

C13H22O5 — CID 11637461

IUPAC(2R,4S,5R)-2-(2,2-dimethyl-1,3-dioxan-5-yl)-4,5-dihydroxy-5-methylcyclohexan-1-one
SMILESCC1(C)OCC([C@H]2C[C@H](O)[C@](C)(O)CC2=O)CO1
InChIInChI=1S/C13H22O5/c1-12(2)17-6-8(7-18-12)9-4-11(15)13(3,16)5-10(9)14/h8-9,11,15-16H,4-7H2,1-3H3/t9-,11+,13-/m1/s1
InChIKeyJVBSUCOXNCEYBQ-SUZMYJTESA-N
MW258.31 g/mol
LogP0.48
Rot. Bonds1

About (2R,4S,5R)-2-(2,2-dimethyl-1,3-dioxan-5-yl)-4,5-dihydroxy-5-methylcyclohexan-1-one

(2R,4S,5R)-2-(2,2-dimethyl-1,3-dioxan-5-yl)-4,5-dihydroxy-5-methylcyclohexan-1-one (PubChem CID 11637461) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is (2R,4S,5R)-2-(2,2-dimethyl-1,3-dioxan-5-yl)-4,5-dihydroxy-5-methylcyclohexan-1-one.

Molecular Properties

Compound Name(2R,4S,5R)-2-(2,2-dimethyl-1,3-dioxan-5-yl)-4,5-dihydroxy-5-methylcyclohexan-1-one
PubChem CID11637461
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name(2R,4S,5R)-2-(2,2-dimethyl-1,3-dioxan-5-yl)-4,5-dihydroxy-5-methylcyclohexan-1-one
SMILESCC1(C)OCC([C@H]2C[C@H](O)[C@](C)(O)CC2=O)CO1
InChIInChI=1S/C13H22O5/c1-12(2)17-6-8(7-18-12)9-4-11(15)13(3,16)5-10(9)14/h8-9,11,15-16H,4-7H2,1-3H3/t9-,11+,13-/m1/s1
InChIKeyJVBSUCOXNCEYBQ-SUZMYJTESA-N
XLogP0.48
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R,4S,5R)-2-(2,2-dimethyl-1,3-dioxan-5-yl)-4,5-dihydroxy-5-methylcyclohexan-1-one with MolForge

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Related Compounds

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(2S,4R,5R)-2,4,5-trihydroxy-2-methyloxan-3-one
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(3S,4S)-3,4-dihydroxy-3-methyloxolan-2-one
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CID 155821556
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CID 14357181
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(5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyoxolan-2-one
CID 71204937
(1R,4R,5S)-5-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 7140164
(1R)-5-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 156682460
(1S,4R,5S)-5-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 23309992
(1R,2S,6R,7S)-10,10-dimethyl-4,9,11-trioxatricyclo[5.5.0.02,6]dodecane-3,5-dione
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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-2-(2,2-dimethyl-1,3-dioxan-5-yl)-4,5-dihydroxy-5-methylcyclohexan-1-one?
The IUPAC name of (2R,4S,5R)-2-(2,2-dimethyl-1,3-dioxan-5-yl)-4,5-dihydroxy-5-methylcyclohexan-1-one (CID 11637461) is (2R,4S,5R)-2-(2,2-dimethyl-1,3-dioxan-5-yl)-4,5-dihydroxy-5-methylcyclohexan-1-one.
What is the SMILES notation for (2R,4S,5R)-2-(2,2-dimethyl-1,3-dioxan-5-yl)-4,5-dihydroxy-5-methylcyclohexan-1-one?
The canonical SMILES for (2R,4S,5R)-2-(2,2-dimethyl-1,3-dioxan-5-yl)-4,5-dihydroxy-5-methylcyclohexan-1-one is CC1(C)OCC([C@H]2C[C@H](O)[C@](C)(O)CC2=O)CO1.
What is the InChIKey of (2R,4S,5R)-2-(2,2-dimethyl-1,3-dioxan-5-yl)-4,5-dihydroxy-5-methylcyclohexan-1-one?
The InChIKey is JVBSUCOXNCEYBQ-SUZMYJTESA-N. The full InChI is InChI=1S/C13H22O5/c1-12(2)17-6-8(7-18-12)9-4-11(15)13(3,16)5-10(9)14/h8-9,11,15-16H,4-7H2,1-3H3/t9-,11+,13-/m1/s1.
What are the key properties of (2R,4S,5R)-2-(2,2-dimethyl-1,3-dioxan-5-yl)-4,5-dihydroxy-5-methylcyclohexan-1-one?
(2R,4S,5R)-2-(2,2-dimethyl-1,3-dioxan-5-yl)-4,5-dihydroxy-5-methylcyclohexan-1-one has a molecular weight of 258.31 g/mol, XLogP of 0.48, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-2-(2,2-dimethyl-1,3-dioxan-5-yl)-4,5-dihydroxy-5-methylcyclohexan-1-one is sourced from PubChem (CID 11637461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).