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

C15H26O7 — CID 123979358

IUPAC(2R)-2-(3-hydroxypropoxy)-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(OCCCO)C(=O)C1(C)C
InChIInChI=1S/C15H26O7/c1-8(2)9(17)10(18)11(19)12(20)15(22-7-5-6-16)13(21)14(15,3)4/h8-11,16-19H,5-7H2,1-4H3/t9?,10-,11-,15+/m1/s1
InChIKeyQYXLLXXAKSLENR-FCSAHWRLSA-N
MW318.37 g/mol
LogP-0.96
Rot. Bonds9

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

(2R)-2-(3-hydroxypropoxy)-3,3-dimethyl-2-[(2R,3R)-2,3,4-trihydroxy-5-methylhexanoyl]cyclopropan-1-one (PubChem CID 123979358) has the molecular formula C15H26O7 and a molecular weight of 318.37 g/mol. Its IUPAC name is (2R)-2-(3-hydroxypropoxy)-3,3-dimethyl-2-[(2R,3R)-2,3,4-trihydroxy-5-methylhexanoyl]cyclopropan-1-one.

Molecular Properties

Compound Name(2R)-2-(3-hydroxypropoxy)-3,3-dimethyl-2-[(2R,3R)-2,3,4-trihydroxy-5-methylhexanoyl]cyclopropan-1-one
PubChem CID123979358
Molecular FormulaC15H26O7
Molecular Weight318.37 g/mol
Exact Mass318.17
IUPAC Name(2R)-2-(3-hydroxypropoxy)-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(OCCCO)C(=O)C1(C)C
InChIInChI=1S/C15H26O7/c1-8(2)9(17)10(18)11(19)12(20)15(22-7-5-6-16)13(21)14(15,3)4/h8-11,16-19H,5-7H2,1-4H3/t9?,10-,11-,15+/m1/s1
InChIKeyQYXLLXXAKSLENR-FCSAHWRLSA-N
XLogP-0.96
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 5-0.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(1S,2S)-2-[(1R)-1,3-dihydroxy-2,2-dimethylcyclopropyl]-1,2-dihydroxyethyl]-2-hydroxy-3,3-dimethylcyclopropan-1-one
CID 53819973
(2S)-2-hydroxy-3,3-dimethyl-2-[(2R,3R)-2,3,4-trihydroxy-5-methylhexanoyl]cyclopropan-1-one
CID 54395696
(2S)-2-hydroxy-3,3-dimethyl-2-[(2S,3R)-2,3,4-trihydroxy-5-methylhexanoyl]cyclopropan-1-one
CID 54395697
(5S)-5-[(1S)-1,3-dihydroxy-2,2-dimethylcyclopropyl]-4-hydroxyoxolane-2,3-dione
CID 56623577
ethyl (3R,5S)-5-tert-butyl-3,5-dihydroxy-4-oxononanoate
CID 15364770
1,2-Di-isobutyryl-beta-d-glucose
CID 134822272
(2R)-2-[(1S,2S)-2-[(1R)-1,2-dihydroxyethyl]-1,2-dihydroxy-3,3-dimethylcyclopropyl]-2-hydroxy-3,3-dimethylcyclopropan-1-one
CID 18607164
(5S)-5-hydroxy-2,7-dimethyl-5-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]octane-3,4,6-trione
CID 18660040
1-(1,3-Dihydroxy-2,2-dimethylcyclopropyl)-2-hydroxy-4-propylheptan-3-one
CID 20476165
(2R)-2-hydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]spiro[2.5]octan-1-one
CID 20717003
(2S)-2-[(2R,3R)-4-cyclohexyl-2,3,4-trihydroxybutanoyl]-2-hydroxyspiro[2.5]octan-1-one
CID 53863460
1-(1,3-Dihydroxy-2,2-dimethylcyclopropyl)-3-hydroxy-4-propylheptan-2-one
CID 54230797

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-hydroxypropoxy)-3,3-dimethyl-2-[(2R,3R)-2,3,4-trihydroxy-5-methylhexanoyl]cyclopropan-1-one?
The IUPAC name of (2R)-2-(3-hydroxypropoxy)-3,3-dimethyl-2-[(2R,3R)-2,3,4-trihydroxy-5-methylhexanoyl]cyclopropan-1-one (CID 123979358) is (2R)-2-(3-hydroxypropoxy)-3,3-dimethyl-2-[(2R,3R)-2,3,4-trihydroxy-5-methylhexanoyl]cyclopropan-1-one.
What is the SMILES notation for (2R)-2-(3-hydroxypropoxy)-3,3-dimethyl-2-[(2R,3R)-2,3,4-trihydroxy-5-methylhexanoyl]cyclopropan-1-one?
The canonical SMILES for (2R)-2-(3-hydroxypropoxy)-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(OCCCO)C(=O)C1(C)C.
What is the InChIKey of (2R)-2-(3-hydroxypropoxy)-3,3-dimethyl-2-[(2R,3R)-2,3,4-trihydroxy-5-methylhexanoyl]cyclopropan-1-one?
The InChIKey is QYXLLXXAKSLENR-FCSAHWRLSA-N. The full InChI is InChI=1S/C15H26O7/c1-8(2)9(17)10(18)11(19)12(20)15(22-7-5-6-16)13(21)14(15,3)4/h8-11,16-19H,5-7H2,1-4H3/t9?,10-,11-,15+/m1/s1.
What are the key properties of (2R)-2-(3-hydroxypropoxy)-3,3-dimethyl-2-[(2R,3R)-2,3,4-trihydroxy-5-methylhexanoyl]cyclopropan-1-one?
(2R)-2-(3-hydroxypropoxy)-3,3-dimethyl-2-[(2R,3R)-2,3,4-trihydroxy-5-methylhexanoyl]cyclopropan-1-one has a molecular weight of 318.37 g/mol, XLogP of -0.96, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-hydroxypropoxy)-3,3-dimethyl-2-[(2R,3R)-2,3,4-trihydroxy-5-methylhexanoyl]cyclopropan-1-one is sourced from PubChem (CID 123979358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).