dimethyl (3aR,4R,6R,6aR)-4-dodecyl-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxole-3a,4-dicarboxylate

C24H42O8 — CID 135020852

IUPACdimethyl (3aR,4R,6R,6aR)-4-dodecyl-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxole-3a,4-dicarboxylate
SMILESCCCCCCCCCCCC[C@@]1(C(=O)OC)O[C@H](CO)[C@H]2OC(C)(C)O[C@]21C(=O)OC
InChIInChI=1S/C24H42O8/c1-6-7-8-9-10-11-12-13-14-15-16-23(20(26)28-4)24(21(27)29-5)19(18(17-25)30-23)31-22(2,3)32-24/h18-19,25H,6-17H2,1-5H3/t18-,19-,23+,24+/m1/s1
InChIKeyYBDAMQIDWNBPNZ-VSQYNUGQSA-N
MW458.59 g/mol
LogP3.66
Rot. Bonds14

About dimethyl (3aR,4R,6R,6aR)-4-dodecyl-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxole-3a,4-dicarboxylate

dimethyl (3aR,4R,6R,6aR)-4-dodecyl-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxole-3a,4-dicarboxylate (PubChem CID 135020852) has the molecular formula C24H42O8 and a molecular weight of 458.59 g/mol. Its IUPAC name is dimethyl (3aR,4R,6R,6aR)-4-dodecyl-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxole-3a,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aR,4R,6R,6aR)-4-dodecyl-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxole-3a,4-dicarboxylate
PubChem CID135020852
Molecular FormulaC24H42O8
Molecular Weight458.59 g/mol
Exact Mass458.29
IUPAC Namedimethyl (3aR,4R,6R,6aR)-4-dodecyl-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxole-3a,4-dicarboxylate
SMILESCCCCCCCCCCCC[C@@]1(C(=O)OC)O[C@H](CO)[C@H]2OC(C)(C)O[C@]21C(=O)OC
InChIInChI=1S/C24H42O8/c1-6-7-8-9-10-11-12-13-14-15-16-23(20(26)28-4)24(21(27)29-5)19(18(17-25)30-23)31-22(2,3)32-24/h18-19,25H,6-17H2,1-5H3/t18-,19-,23+,24+/m1/s1
InChIKeyYBDAMQIDWNBPNZ-VSQYNUGQSA-N
XLogP3.66
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dimethyl (3aR,4R,6R,6aR)-4-dodecyl-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxole-3a,4-dicarboxylate with MolForge

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Related Compounds

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(1S,3S,4S,5R,6R,7R)-6-((4R,6S)-4,6-Dimethyl-octanoyloxy)-4,7-dihydroxy-1-(4-oxo-decyl)-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 44318860
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Frequently Asked Questions

What is the IUPAC name of dimethyl (3aR,4R,6R,6aR)-4-dodecyl-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxole-3a,4-dicarboxylate?
The IUPAC name of 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) is dimethyl (3aR,4R,6R,6aR)-4-dodecyl-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxole-3a,4-dicarboxylate.
What is the SMILES notation for dimethyl (3aR,4R,6R,6aR)-4-dodecyl-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxole-3a,4-dicarboxylate?
The canonical SMILES for dimethyl (3aR,4R,6R,6aR)-4-dodecyl-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxole-3a,4-dicarboxylate is CCCCCCCCCCCC[C@@]1(C(=O)OC)O[C@H](CO)[C@H]2OC(C)(C)O[C@]21C(=O)OC.
What is the InChIKey of dimethyl (3aR,4R,6R,6aR)-4-dodecyl-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxole-3a,4-dicarboxylate?
The InChIKey is YBDAMQIDWNBPNZ-VSQYNUGQSA-N. The full InChI is InChI=1S/C24H42O8/c1-6-7-8-9-10-11-12-13-14-15-16-23(20(26)28-4)24(21(27)29-5)19(18(17-25)30-23)31-22(2,3)32-24/h18-19,25H,6-17H2,1-5H3/t18-,19-,23+,24+/m1/s1.
What are the key properties of dimethyl (3aR,4R,6R,6aR)-4-dodecyl-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxole-3a,4-dicarboxylate?
dimethyl (3aR,4R,6R,6aR)-4-dodecyl-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxole-3a,4-dicarboxylate has a molecular weight of 458.59 g/mol, XLogP of 3.66, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aR,4R,6R,6aR)-4-dodecyl-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxole-3a,4-dicarboxylate is sourced from PubChem (CID 135020852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).