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]pentan-2-one

C13H22O6 — CID 102585526

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]pentan-2-one
SMILESCCCC(=O)C[C@]1(CO)O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1O
InChIInChI=1S/C13H22O6/c1-4-5-8(15)6-13(7-14)10(16)9-11(19-13)18-12(2,3)17-9/h9-11,14,16H,4-7H2,1-3H3/t9-,10+,11+,13-/m1/s1
InChIKeyXRXPWAGCWSGOCC-MPPDQPJWSA-N
MW274.31 g/mol
LogP0.35
Rot. Bonds5

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]pentan-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]pentan-2-one (PubChem CID 102585526) has the molecular formula C13H22O6 and a molecular weight of 274.31 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]pentan-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]pentan-2-one
PubChem CID102585526
Molecular FormulaC13H22O6
Molecular Weight274.31 g/mol
Exact Mass274.14
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]pentan-2-one
SMILESCCCC(=O)C[C@]1(CO)O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1O
InChIInChI=1S/C13H22O6/c1-4-5-8(15)6-13(7-14)10(16)9-11(19-13)18-12(2,3)17-9/h9-11,14,16H,4-7H2,1-3H3/t9-,10+,11+,13-/m1/s1
InChIKeyXRXPWAGCWSGOCC-MPPDQPJWSA-N
XLogP0.35
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 50.35
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]pentan-2-one with MolForge

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Related Compounds

Disseminin A
CID 127052431
Asperochrin E
CID 146682590
(2R,3aS,6R,6aR)-2-hydroxy-2-(1-hydroxyethyl)-6-methyl-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-4-one
CID 146682591
(2S,3aR,6aR)-2-cyclohexyl-3a-hydroxy-2,3,4,6a-tetrahydrofuro[2,3-b]furan-5-one
CID 10727935
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
(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
(3aR,4R,6R,6aR)-4-hexyl-6-hydroxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one
CID 16664650
(3aR,4R,6R,6aR)-4-heptyl-6-hydroxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one
CID 16664774

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]pentan-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]pentan-2-one (CID 102585526) 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]pentan-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]pentan-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]pentan-2-one is CCCC(=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]pentan-2-one?
The InChIKey is XRXPWAGCWSGOCC-MPPDQPJWSA-N. The full InChI is InChI=1S/C13H22O6/c1-4-5-8(15)6-13(7-14)10(16)9-11(19-13)18-12(2,3)17-9/h9-11,14,16H,4-7H2,1-3H3/t9-,10+,11+,13-/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]pentan-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]pentan-2-one has a molecular weight of 274.31 g/mol, XLogP of 0.35, 5 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]pentan-2-one is sourced from PubChem (CID 102585526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).