(2S)-2-hydroxy-3,3-dimethyl-2-[(2R,3R)-2,3,4-trihydroxy-5-methylhexanoyl]cyclopropan-1-one

C12H20O6 — CID 54395696

IUPAC(2S)-2-hydroxy-3,3-dimethyl-2-[(2R,3R)-2,3,4-trihydroxy-5-methylhexanoyl]cyclopropan-1-one
SMILESCC(C)C(O)[C@@H](O)[C@@H](O)C(=O)[C@@]1(O)C(=O)C1(C)C
InChIInChI=1S/C12H20O6/c1-5(2)6(13)7(14)8(15)9(16)12(18)10(17)11(12,3)4/h5-8,13-15,18H,1-4H3/t6?,7-,8-,12-/m1/s1
InChIKeyVJTNZEWBFFCWKH-FXGWEAOSSA-N
MW260.29 g/mol
LogP-1.37
Rot. Bonds5

About (2S)-2-hydroxy-3,3-dimethyl-2-[(2R,3R)-2,3,4-trihydroxy-5-methylhexanoyl]cyclopropan-1-one

(2S)-2-hydroxy-3,3-dimethyl-2-[(2R,3R)-2,3,4-trihydroxy-5-methylhexanoyl]cyclopropan-1-one (PubChem CID 54395696) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is (2S)-2-hydroxy-3,3-dimethyl-2-[(2R,3R)-2,3,4-trihydroxy-5-methylhexanoyl]cyclopropan-1-one.

Molecular Properties

Compound Name(2S)-2-hydroxy-3,3-dimethyl-2-[(2R,3R)-2,3,4-trihydroxy-5-methylhexanoyl]cyclopropan-1-one
PubChem CID54395696
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Name(2S)-2-hydroxy-3,3-dimethyl-2-[(2R,3R)-2,3,4-trihydroxy-5-methylhexanoyl]cyclopropan-1-one
SMILESCC(C)C(O)[C@@H](O)[C@@H](O)C(=O)[C@@]1(O)C(=O)C1(C)C
InChIInChI=1S/C12H20O6/c1-5(2)6(13)7(14)8(15)9(16)12(18)10(17)11(12,3)4/h5-8,13-15,18H,1-4H3/t6?,7-,8-,12-/m1/s1
InChIKeyVJTNZEWBFFCWKH-FXGWEAOSSA-N
XLogP-1.37
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 5-1.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2S)-2-hydroxy-3,3-dimethyl-2-[(2R,3R)-2,3,4-trihydroxy-5-methylhexanoyl]cyclopropan-1-one with MolForge

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Related Compounds

2,3,4,6-Tetraacetyl-D-glucose
CID 18655961
(2R)-2-[(1S,2S)-2-[(1R)-1,3-dihydroxy-2,2-dimethylcyclopropyl]-1,2-dihydroxyethyl]-2-hydroxy-3,3-dimethylcyclopropan-1-one
CID 53819973
(2R)-2-hydroxy-3,3-dimethyl-2-[(1S,2R)-1,2,3-trihydroxypropyl]cyclopropan-1-one
CID 54168044
(2S)-2-hydroxy-3,3-dimethyl-2-[(2S,3R)-2,3,4-trihydroxy-5-methylhexanoyl]cyclopropan-1-one
CID 54395697
1,3,4,6 tetraacetyl D-glucose
CID 86597508
1,4,5-Triacetyl,2,3,6-trimethyl glucitol
CID 87420635
1,5-Diacetyl,2,3,4,6-tetramethyl glucitol
CID 87420656
1-Octanoyl-2,3,4,6-tetraacetylglucose
CID 87591557
Tetraacetylglucose
CID 88419728
2-(2-Oxopropyl) galactose
CID 90134837
Pentaacetylgalactose
CID 91360129
Pentaacetyl glucose
CID 121513931

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3,3-dimethyl-2-[(2R,3R)-2,3,4-trihydroxy-5-methylhexanoyl]cyclopropan-1-one?
The IUPAC name of (2S)-2-hydroxy-3,3-dimethyl-2-[(2R,3R)-2,3,4-trihydroxy-5-methylhexanoyl]cyclopropan-1-one (CID 54395696) is (2S)-2-hydroxy-3,3-dimethyl-2-[(2R,3R)-2,3,4-trihydroxy-5-methylhexanoyl]cyclopropan-1-one.
What is the SMILES notation for (2S)-2-hydroxy-3,3-dimethyl-2-[(2R,3R)-2,3,4-trihydroxy-5-methylhexanoyl]cyclopropan-1-one?
The canonical SMILES for (2S)-2-hydroxy-3,3-dimethyl-2-[(2R,3R)-2,3,4-trihydroxy-5-methylhexanoyl]cyclopropan-1-one is CC(C)C(O)[C@@H](O)[C@@H](O)C(=O)[C@@]1(O)C(=O)C1(C)C.
What is the InChIKey of (2S)-2-hydroxy-3,3-dimethyl-2-[(2R,3R)-2,3,4-trihydroxy-5-methylhexanoyl]cyclopropan-1-one?
The InChIKey is VJTNZEWBFFCWKH-FXGWEAOSSA-N. The full InChI is InChI=1S/C12H20O6/c1-5(2)6(13)7(14)8(15)9(16)12(18)10(17)11(12,3)4/h5-8,13-15,18H,1-4H3/t6?,7-,8-,12-/m1/s1.
What are the key properties of (2S)-2-hydroxy-3,3-dimethyl-2-[(2R,3R)-2,3,4-trihydroxy-5-methylhexanoyl]cyclopropan-1-one?
(2S)-2-hydroxy-3,3-dimethyl-2-[(2R,3R)-2,3,4-trihydroxy-5-methylhexanoyl]cyclopropan-1-one has a molecular weight of 260.29 g/mol, XLogP of -1.37, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3,3-dimethyl-2-[(2R,3R)-2,3,4-trihydroxy-5-methylhexanoyl]cyclopropan-1-one is sourced from PubChem (CID 54395696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).