1-[(4S,5R,6S)-4,5-dihydroxy-2,2-dimethyl-1,7-dioxaspiro[2.4]heptan-6-yl]-2-hydroxy-3-methylbutan-1-one

C12H20O6 — CID 90936292

IUPAC1-[(4S,5R,6S)-4,5-dihydroxy-2,2-dimethyl-1,7-dioxaspiro[2.4]heptan-6-yl]-2-hydroxy-3-methylbutan-1-one
SMILESCC(C)C(O)C(=O)[C@H]1OC2(OC2(C)C)C(O)[C@H]1O
InChIInChI=1S/C12H20O6/c1-5(2)6(13)7(14)9-8(15)10(16)12(17-9)11(3,4)18-12/h5-6,8-10,13,15-16H,1-4H3/t6?,8-,9+,10?,12?/m0/s1
InChIKeyFNARACQAPPSFLO-HRUODYRGSA-N
MW260.29 g/mol
LogP-0.80
Rot. Bonds3

About 1-[(4S,5R,6S)-4,5-dihydroxy-2,2-dimethyl-1,7-dioxaspiro[2.4]heptan-6-yl]-2-hydroxy-3-methylbutan-1-one

1-[(4S,5R,6S)-4,5-dihydroxy-2,2-dimethyl-1,7-dioxaspiro[2.4]heptan-6-yl]-2-hydroxy-3-methylbutan-1-one (PubChem CID 90936292) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is 1-[(4S,5R,6S)-4,5-dihydroxy-2,2-dimethyl-1,7-dioxaspiro[2.4]heptan-6-yl]-2-hydroxy-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[(4S,5R,6S)-4,5-dihydroxy-2,2-dimethyl-1,7-dioxaspiro[2.4]heptan-6-yl]-2-hydroxy-3-methylbutan-1-one
PubChem CID90936292
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Name1-[(4S,5R,6S)-4,5-dihydroxy-2,2-dimethyl-1,7-dioxaspiro[2.4]heptan-6-yl]-2-hydroxy-3-methylbutan-1-one
SMILESCC(C)C(O)C(=O)[C@H]1OC2(OC2(C)C)C(O)[C@H]1O
InChIInChI=1S/C12H20O6/c1-5(2)6(13)7(14)9-8(15)10(16)12(17-9)11(3,4)18-12/h5-6,8-10,13,15-16H,1-4H3/t6?,8-,9+,10?,12?/m0/s1
InChIKeyFNARACQAPPSFLO-HRUODYRGSA-N
XLogP-0.80
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 5-0.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3-Pentanone, 1-hydroxy-4,4-dimethoxy-1-(2,2,4-trimethyl-1,3-dioxolan-4-yl)-, (R*,S*)-
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2-methyl-1-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]propan-1-one
CID 54320909
2-hydroxy-3-methyl-1-[(2S,3R,4R)-3,4,5-trihydroxyoxolan-2-yl]butan-1-one
CID 54444262
1-hydroxy-1-[(2R,3R,4S)-3,4,5-triacetyl-3,4,5-trihydroxyoxolan-2-yl]propan-2-one
CID 70181294
2-hydroxy-3-methyl-1-[(2S,3R,4S)-3,4,5-trihydroxyoxolan-2-yl]butan-1-one
CID 91194847
Distearoyl sucrose
CID 129727212
1-[(2R,3S,4S,5S)-4-fluoro-3,5-dihydroxy-3,5-di(propanoyl)oxolan-2-yl]-1-hydroxybutan-2-one
CID 141228861
1-[(3R,4R,5R)-2-acetyl-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-3-yl]ethanone
CID 90787848
1-[(2S,3R,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-2-pentoxyoxolan-3-yl]propan-1-one
CID 91175777
1-[(2S,3S,4S,5S)-5-acetyl-3,4,5-trihydroxy-6-(3-methylpentyl)-6-octoxyoxan-2-yl]-2-hydroxypropan-1-one
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Apiosylglucose
CID 129650575

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5R,6S)-4,5-dihydroxy-2,2-dimethyl-1,7-dioxaspiro[2.4]heptan-6-yl]-2-hydroxy-3-methylbutan-1-one?
The IUPAC name of 1-[(4S,5R,6S)-4,5-dihydroxy-2,2-dimethyl-1,7-dioxaspiro[2.4]heptan-6-yl]-2-hydroxy-3-methylbutan-1-one (CID 90936292) is 1-[(4S,5R,6S)-4,5-dihydroxy-2,2-dimethyl-1,7-dioxaspiro[2.4]heptan-6-yl]-2-hydroxy-3-methylbutan-1-one.
What is the SMILES notation for 1-[(4S,5R,6S)-4,5-dihydroxy-2,2-dimethyl-1,7-dioxaspiro[2.4]heptan-6-yl]-2-hydroxy-3-methylbutan-1-one?
The canonical SMILES for 1-[(4S,5R,6S)-4,5-dihydroxy-2,2-dimethyl-1,7-dioxaspiro[2.4]heptan-6-yl]-2-hydroxy-3-methylbutan-1-one is CC(C)C(O)C(=O)[C@H]1OC2(OC2(C)C)C(O)[C@H]1O.
What is the InChIKey of 1-[(4S,5R,6S)-4,5-dihydroxy-2,2-dimethyl-1,7-dioxaspiro[2.4]heptan-6-yl]-2-hydroxy-3-methylbutan-1-one?
The InChIKey is FNARACQAPPSFLO-HRUODYRGSA-N. The full InChI is InChI=1S/C12H20O6/c1-5(2)6(13)7(14)9-8(15)10(16)12(17-9)11(3,4)18-12/h5-6,8-10,13,15-16H,1-4H3/t6?,8-,9+,10?,12?/m0/s1.
What are the key properties of 1-[(4S,5R,6S)-4,5-dihydroxy-2,2-dimethyl-1,7-dioxaspiro[2.4]heptan-6-yl]-2-hydroxy-3-methylbutan-1-one?
1-[(4S,5R,6S)-4,5-dihydroxy-2,2-dimethyl-1,7-dioxaspiro[2.4]heptan-6-yl]-2-hydroxy-3-methylbutan-1-one has a molecular weight of 260.29 g/mol, XLogP of -0.80, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5R,6S)-4,5-dihydroxy-2,2-dimethyl-1,7-dioxaspiro[2.4]heptan-6-yl]-2-hydroxy-3-methylbutan-1-one is sourced from PubChem (CID 90936292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).