dimethyl (3aR,4R,6aS)-4-dodecyl-2,2-dimethyl-6-oxo-6aH-furo[3,4-d][1,3]dioxole-3a,4-dicarboxylate

C23H38O8 — CID 135020849

IUPACdimethyl (3aR,4R,6aS)-4-dodecyl-2,2-dimethyl-6-oxo-6aH-furo[3,4-d][1,3]dioxole-3a,4-dicarboxylate
SMILESCCCCCCCCCCCC[C@@]1(C(=O)OC)OC(=O)[C@H]2OC(C)(C)O[C@]21C(=O)OC
InChIInChI=1S/C23H38O8/c1-6-7-8-9-10-11-12-13-14-15-16-22(19(25)27-4)23(20(26)28-5)17(18(24)30-22)29-21(2,3)31-23/h17H,6-16H2,1-5H3/t17-,22+,23+/m1/s1
InChIKeyDCRODJNHISJAJS-VSDWSMLSSA-N
MW442.55 g/mol
LogP3.83
Rot. Bonds13

About dimethyl (3aR,4R,6aS)-4-dodecyl-2,2-dimethyl-6-oxo-6aH-furo[3,4-d][1,3]dioxole-3a,4-dicarboxylate

dimethyl (3aR,4R,6aS)-4-dodecyl-2,2-dimethyl-6-oxo-6aH-furo[3,4-d][1,3]dioxole-3a,4-dicarboxylate (PubChem CID 135020849) has the molecular formula C23H38O8 and a molecular weight of 442.55 g/mol. Its IUPAC name is dimethyl (3aR,4R,6aS)-4-dodecyl-2,2-dimethyl-6-oxo-6aH-furo[3,4-d][1,3]dioxole-3a,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aR,4R,6aS)-4-dodecyl-2,2-dimethyl-6-oxo-6aH-furo[3,4-d][1,3]dioxole-3a,4-dicarboxylate
PubChem CID135020849
Molecular FormulaC23H38O8
Molecular Weight442.55 g/mol
Exact Mass442.26
IUPAC Namedimethyl (3aR,4R,6aS)-4-dodecyl-2,2-dimethyl-6-oxo-6aH-furo[3,4-d][1,3]dioxole-3a,4-dicarboxylate
SMILESCCCCCCCCCCCC[C@@]1(C(=O)OC)OC(=O)[C@H]2OC(C)(C)O[C@]21C(=O)OC
InChIInChI=1S/C23H38O8/c1-6-7-8-9-10-11-12-13-14-15-16-22(19(25)27-4)23(20(26)28-5)17(18(24)30-22)29-21(2,3)31-23/h17H,6-16H2,1-5H3/t17-,22+,23+/m1/s1
InChIKeyDCRODJNHISJAJS-VSDWSMLSSA-N
XLogP3.83
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze dimethyl (3aR,4R,6aS)-4-dodecyl-2,2-dimethyl-6-oxo-6aH-furo[3,4-d][1,3]dioxole-3a,4-dicarboxylate with MolForge

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Related Compounds

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CID 101478847
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dimethyl (3aR,4R,6R,6aR)-4-dodecyl-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxole-3a,4-dicarboxylate
CID 135020852
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CID 46224011
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CID 58409701
dimethyl (2S,3R,4R,5R,8S,9S)-3,4,9-trihydroxy-2-methoxy-6-oxo-2-propyl-1,7-dioxaspiro[4.4]nonane-8,9-dicarboxylate
CID 58409713
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CID 66809313
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CID 67083418
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CID 67083419

Frequently Asked Questions

What is the IUPAC name of dimethyl (3aR,4R,6aS)-4-dodecyl-2,2-dimethyl-6-oxo-6aH-furo[3,4-d][1,3]dioxole-3a,4-dicarboxylate?
The IUPAC name of dimethyl (3aR,4R,6aS)-4-dodecyl-2,2-dimethyl-6-oxo-6aH-furo[3,4-d][1,3]dioxole-3a,4-dicarboxylate (CID 135020849) is dimethyl (3aR,4R,6aS)-4-dodecyl-2,2-dimethyl-6-oxo-6aH-furo[3,4-d][1,3]dioxole-3a,4-dicarboxylate.
What is the SMILES notation for dimethyl (3aR,4R,6aS)-4-dodecyl-2,2-dimethyl-6-oxo-6aH-furo[3,4-d][1,3]dioxole-3a,4-dicarboxylate?
The canonical SMILES for dimethyl (3aR,4R,6aS)-4-dodecyl-2,2-dimethyl-6-oxo-6aH-furo[3,4-d][1,3]dioxole-3a,4-dicarboxylate is CCCCCCCCCCCC[C@@]1(C(=O)OC)OC(=O)[C@H]2OC(C)(C)O[C@]21C(=O)OC.
What is the InChIKey of dimethyl (3aR,4R,6aS)-4-dodecyl-2,2-dimethyl-6-oxo-6aH-furo[3,4-d][1,3]dioxole-3a,4-dicarboxylate?
The InChIKey is DCRODJNHISJAJS-VSDWSMLSSA-N. The full InChI is InChI=1S/C23H38O8/c1-6-7-8-9-10-11-12-13-14-15-16-22(19(25)27-4)23(20(26)28-5)17(18(24)30-22)29-21(2,3)31-23/h17H,6-16H2,1-5H3/t17-,22+,23+/m1/s1.
What are the key properties of dimethyl (3aR,4R,6aS)-4-dodecyl-2,2-dimethyl-6-oxo-6aH-furo[3,4-d][1,3]dioxole-3a,4-dicarboxylate?
dimethyl (3aR,4R,6aS)-4-dodecyl-2,2-dimethyl-6-oxo-6aH-furo[3,4-d][1,3]dioxole-3a,4-dicarboxylate has a molecular weight of 442.55 g/mol, XLogP of 3.83, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aR,4R,6aS)-4-dodecyl-2,2-dimethyl-6-oxo-6aH-furo[3,4-d][1,3]dioxole-3a,4-dicarboxylate is sourced from PubChem (CID 135020849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).