(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

C15H22O9 — CID 91243616

IUPAC(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
SMILESCC(=O)[C@@](O)(C(=O)C(C)O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@]1(O)C(C)=O
InChIInChI=1S/C15H22O9/c1-6(16)9(19)14(20,7(2)17)12-15(21,8(3)18)10-11(22-12)24-13(4,5)23-10/h6,10-12,16,20-21H,1-5H3/t6?,10-,11+,12+,14+,15+/m0/s1
InChIKeyVOYJDIKHZOHLQN-YSSDETAHSA-N
MW346.33 g/mol
LogP-1.55
Rot. Bonds5

About (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

(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 (PubChem CID 91243616) has the molecular formula C15H22O9 and a molecular weight of 346.33 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91243616
Molecular FormulaC15H22O9
Molecular Weight346.33 g/mol
Exact Mass346.13
IUPAC Name(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
SMILESCC(=O)[C@@](O)(C(=O)C(C)O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@]1(O)C(C)=O
InChIInChI=1S/C15H22O9/c1-6(16)9(19)14(20,7(2)17)12-15(21,8(3)18)10-11(22-12)24-13(4,5)23-10/h6,10-12,16,20-21H,1-5H3/t6?,10-,11+,12+,14+,15+/m0/s1
InChIKeyVOYJDIKHZOHLQN-YSSDETAHSA-N
XLogP-1.55
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.33
LogP ≤ 5-1.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)[C@@](O)(C(=O)C(C)O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@]1(O)C(C)=O.
What is the InChIKey of (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?
The InChIKey is VOYJDIKHZOHLQN-YSSDETAHSA-N. The full InChI is InChI=1S/C15H22O9/c1-6(16)9(19)14(20,7(2)17)12-15(21,8(3)18)10-11(22-12)24-13(4,5)23-10/h6,10-12,16,20-21H,1-5H3/t6?,10-,11+,12+,14+,15+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 346.33 g/mol, XLogP of -1.55, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91243616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).