1-[(3aR,5R,6S,6aR)-6-hydroxy-5-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]butan-2-one

C12H20O6 — CID 102585525

IUPAC1-[(3aR,5R,6S,6aR)-6-hydroxy-5-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]butan-2-one
SMILESCCC(=O)C[C@]1(CO)O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1O
InChIInChI=1S/C12H20O6/c1-4-7(14)5-12(6-13)9(15)8-10(18-12)17-11(2,3)16-8/h8-10,13,15H,4-6H2,1-3H3/t8-,9+,10+,12-/m1/s1
InChIKeyQBGFVHUDOHREOZ-FYLLDIAZSA-N
MW260.29 g/mol
LogP-0.04
Rot. Bonds4

About 1-[(3aR,5R,6S,6aR)-6-hydroxy-5-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]butan-2-one

1-[(3aR,5R,6S,6aR)-6-hydroxy-5-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]butan-2-one (PubChem CID 102585525) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is 1-[(3aR,5R,6S,6aR)-6-hydroxy-5-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]butan-2-one.

Molecular Properties

Compound Name1-[(3aR,5R,6S,6aR)-6-hydroxy-5-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]butan-2-one
PubChem CID102585525
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Name1-[(3aR,5R,6S,6aR)-6-hydroxy-5-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]butan-2-one
SMILESCCC(=O)C[C@]1(CO)O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1O
InChIInChI=1S/C12H20O6/c1-4-7(14)5-12(6-13)9(15)8-10(18-12)17-11(2,3)16-8/h8-10,13,15H,4-6H2,1-3H3/t8-,9+,10+,12-/m1/s1
InChIKeyQBGFVHUDOHREOZ-FYLLDIAZSA-N
XLogP-0.04
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(3aR,5R,6S,6aR)-6-hydroxy-5-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]butan-2-one with MolForge

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Related Compounds

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Asperochrin E
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CID 146682591
methyl 2-[(3aR,4S,6R,6aS)-6-(hydroxymethyl)-4-methoxy-2,2,6-trimethyl-3a,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]acetate
CID 10880784
1-[(2S,3R,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-2-pentoxyoxolan-3-yl]propan-1-one
CID 91175777
(3R)-3-[(3aR,5S,6S,6aR)-6-acetyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-3,5-dihydroxyhexane-2,4-dione
CID 91243616
(3R)-3-[(3aS,4R,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-hydroxypropanal
CID 134856655
(1R,5S,9R,11R,15R)-8-hydroxy-13,13-dimethyl-2,6,10,12,14-pentaoxatetracyclo[7.6.0.01,5.011,15]pentadecan-3-one
CID 135021807
(1R,2R,6R,8R,11S)-9-(hydroxymethyl)-4,4-dimethyl-3,5,7,10,14-pentaoxatetracyclo[6.6.0.01,11.02,6]tetradecan-13-one
CID 135021888
(3aR,8aS,8bR)-8a-hydroxy-2,2-dimethyl-3a,4a,5,6,8,8b-hexahydro-[1,3]dioxolo[4,5-b][1]benzofuran-7-one
CID 90662163
(3aR,8bR)-8a-hydroxy-2,2-dimethyl-3a,4a,5,6,8,8b-hexahydro-[1,3]dioxolo[4,5-b][1]benzofuran-7-one
CID 362030
8a-Hydroxy-2,2-dimethyl-3a,4a,5,6,8,8b-hexahydro-[1,3]dioxolo[4,5-b]benzofuran-7-one
CID 494499

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,5R,6S,6aR)-6-hydroxy-5-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]butan-2-one?
The IUPAC name of 1-[(3aR,5R,6S,6aR)-6-hydroxy-5-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]butan-2-one (CID 102585525) is 1-[(3aR,5R,6S,6aR)-6-hydroxy-5-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]butan-2-one.
What is the SMILES notation for 1-[(3aR,5R,6S,6aR)-6-hydroxy-5-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]butan-2-one?
The canonical SMILES for 1-[(3aR,5R,6S,6aR)-6-hydroxy-5-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]butan-2-one is CCC(=O)C[C@]1(CO)O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1O.
What is the InChIKey of 1-[(3aR,5R,6S,6aR)-6-hydroxy-5-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]butan-2-one?
The InChIKey is QBGFVHUDOHREOZ-FYLLDIAZSA-N. The full InChI is InChI=1S/C12H20O6/c1-4-7(14)5-12(6-13)9(15)8-10(18-12)17-11(2,3)16-8/h8-10,13,15H,4-6H2,1-3H3/t8-,9+,10+,12-/m1/s1.
What are the key properties of 1-[(3aR,5R,6S,6aR)-6-hydroxy-5-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]butan-2-one?
1-[(3aR,5R,6S,6aR)-6-hydroxy-5-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]butan-2-one has a molecular weight of 260.29 g/mol, XLogP of -0.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,5R,6S,6aR)-6-hydroxy-5-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]butan-2-one is sourced from PubChem (CID 102585525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).