1-O-[[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl] 5-O-ethyl (2R)-2-acetyl-2-methylpentanedioate

C18H26O9 — CID 10981922

IUPAC1-O-[[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl] 5-O-ethyl (2R)-2-acetyl-2-methylpentanedioate
SMILESCCOC(=O)CC[C@](C)(C(C)=O)C(=O)OC[C@H]1OC(=O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C18H26O9/c1-6-23-12(20)7-8-18(5,10(2)19)16(22)24-9-11-13-14(15(21)25-11)27-17(3,4)26-13/h11,13-14H,6-9H2,1-5H3/t11-,13-,14-,18-/m1/s1
InChIKeySHLLTTJLYYORKO-XWXWGSFUSA-N
MW386.40 g/mol
LogP0.91
Rot. Bonds8

About 1-O-[[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl] 5-O-ethyl (2R)-2-acetyl-2-methylpentanedioate

1-O-[[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl] 5-O-ethyl (2R)-2-acetyl-2-methylpentanedioate (PubChem CID 10981922) has the molecular formula C18H26O9 and a molecular weight of 386.40 g/mol. Its IUPAC name is 1-O-[[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl] 5-O-ethyl (2R)-2-acetyl-2-methylpentanedioate.

Molecular Properties

Compound Name1-O-[[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl] 5-O-ethyl (2R)-2-acetyl-2-methylpentanedioate
PubChem CID10981922
Molecular FormulaC18H26O9
Molecular Weight386.40 g/mol
Exact Mass386.16
IUPAC Name1-O-[[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl] 5-O-ethyl (2R)-2-acetyl-2-methylpentanedioate
SMILESCCOC(=O)CC[C@](C)(C(C)=O)C(=O)OC[C@H]1OC(=O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C18H26O9/c1-6-23-12(20)7-8-18(5,10(2)19)16(22)24-9-11-13-14(15(21)25-11)27-17(3,4)26-13/h11,13-14H,6-9H2,1-5H3/t11-,13-,14-,18-/m1/s1
InChIKeySHLLTTJLYYORKO-XWXWGSFUSA-N
XLogP0.91
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-[[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl] 5-O-ethyl (2R)-2-acetyl-2-methylpentanedioate?
The IUPAC name of 1-O-[[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl] 5-O-ethyl (2R)-2-acetyl-2-methylpentanedioate (CID 10981922) is 1-O-[[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl] 5-O-ethyl (2R)-2-acetyl-2-methylpentanedioate.
What is the SMILES notation for 1-O-[[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl] 5-O-ethyl (2R)-2-acetyl-2-methylpentanedioate?
The canonical SMILES for 1-O-[[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl] 5-O-ethyl (2R)-2-acetyl-2-methylpentanedioate is CCOC(=O)CC[C@](C)(C(C)=O)C(=O)OC[C@H]1OC(=O)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of 1-O-[[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl] 5-O-ethyl (2R)-2-acetyl-2-methylpentanedioate?
The InChIKey is SHLLTTJLYYORKO-XWXWGSFUSA-N. The full InChI is InChI=1S/C18H26O9/c1-6-23-12(20)7-8-18(5,10(2)19)16(22)24-9-11-13-14(15(21)25-11)27-17(3,4)26-13/h11,13-14H,6-9H2,1-5H3/t11-,13-,14-,18-/m1/s1.
What are the key properties of 1-O-[[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl] 5-O-ethyl (2R)-2-acetyl-2-methylpentanedioate?
1-O-[[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl] 5-O-ethyl (2R)-2-acetyl-2-methylpentanedioate has a molecular weight of 386.40 g/mol, XLogP of 0.91, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl] 5-O-ethyl (2R)-2-acetyl-2-methylpentanedioate is sourced from PubChem (CID 10981922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).