benzyl (3aS,6S,6aS)-2,2-diethyl-6-tetradecyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole-3-carboxylate

C31H51NO4 — CID 134847759

IUPACbenzyl (3aS,6S,6aS)-2,2-diethyl-6-tetradecyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole-3-carboxylate
SMILESCCCCCCCCCCCCCC[C@@H]1OC[C@H]2[C@@H]1OC(CC)(CC)N2C(=O)OCc1ccccc1
InChIInChI=1S/C31H51NO4/c1-4-7-8-9-10-11-12-13-14-15-16-20-23-28-29-27(25-34-28)32(31(5-2,6-3)36-29)30(33)35-24-26-21-18-17-19-22-26/h17-19,21-22,27-29H,4-16,20,23-25H2,1-3H3/t27-,28-,29-/m0/s1
InChIKeyJUMLAEMKSNMNME-AWCRTANDSA-N
MW501.75 g/mol
LogP8.40
Rot. Bonds17

About benzyl (3aS,6S,6aS)-2,2-diethyl-6-tetradecyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole-3-carboxylate

benzyl (3aS,6S,6aS)-2,2-diethyl-6-tetradecyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole-3-carboxylate (PubChem CID 134847759) has the molecular formula C31H51NO4 and a molecular weight of 501.75 g/mol. Its IUPAC name is benzyl (3aS,6S,6aS)-2,2-diethyl-6-tetradecyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole-3-carboxylate.

Molecular Properties

Compound Namebenzyl (3aS,6S,6aS)-2,2-diethyl-6-tetradecyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole-3-carboxylate
PubChem CID134847759
Molecular FormulaC31H51NO4
Molecular Weight501.75 g/mol
Exact Mass501.38
IUPAC Namebenzyl (3aS,6S,6aS)-2,2-diethyl-6-tetradecyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole-3-carboxylate
SMILESCCCCCCCCCCCCCC[C@@H]1OC[C@H]2[C@@H]1OC(CC)(CC)N2C(=O)OCc1ccccc1
InChIInChI=1S/C31H51NO4/c1-4-7-8-9-10-11-12-13-14-15-16-20-23-28-29-27(25-34-28)32(31(5-2,6-3)36-29)30(33)35-24-26-21-18-17-19-22-26/h17-19,21-22,27-29H,4-16,20,23-25H2,1-3H3/t27-,28-,29-/m0/s1
InChIKeyJUMLAEMKSNMNME-AWCRTANDSA-N
XLogP8.40
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.75
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4-Dimethyl-5-Phenyl-1,3-Oxazolidin-2-One
CID 237192
(3R,6aS)-3-Allyl-2-oxo-hexahydro-furo[3,2-b]pyrrole-4-carboxylic acid benzyl ester
CID 9972080
(3S,6aS)-3-Allyl-2-oxo-hexahydro-furo[3,2-b]pyrrole-4-carboxylic acid benzyl ester
CID 44351104
Ephedroxane
CID 161171
(4S,5S)-3,4-Dimethyl-5-phenyl-1,3-oxazolidin-2-one
CID 177727
3-Propyl-5-phenyloxazolidin-2-one
CID 11367734
3-Ethyl-5-phenyloxazolidin-2-one
CID 23043253
3-Hexyl-5-phenyl-1,3-oxazolidin-2-one
CID 45113361
Benzyl 4-(hydroxymethyl)-2,2-dimethyltetrahydro-5H-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 391522
(2r,3r,4r)-N-benzyloxylcarbonyl-4-benzyloxy-2-fluoromethyl-3-hydroxyl-pyrrolidine
CID 129713817
2-Oxazolidinone, 3-cyclohexyl-5-phenyl-
CID 569105
3-Butyl-5-phenyl-1,3-oxazolidin-2-one
CID 13515999

Frequently Asked Questions

What is the IUPAC name of benzyl (3aS,6S,6aS)-2,2-diethyl-6-tetradecyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole-3-carboxylate?
The IUPAC name of benzyl (3aS,6S,6aS)-2,2-diethyl-6-tetradecyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole-3-carboxylate (CID 134847759) is benzyl (3aS,6S,6aS)-2,2-diethyl-6-tetradecyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole-3-carboxylate.
What is the SMILES notation for benzyl (3aS,6S,6aS)-2,2-diethyl-6-tetradecyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole-3-carboxylate?
The canonical SMILES for benzyl (3aS,6S,6aS)-2,2-diethyl-6-tetradecyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole-3-carboxylate is CCCCCCCCCCCCCC[C@@H]1OC[C@H]2[C@@H]1OC(CC)(CC)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3aS,6S,6aS)-2,2-diethyl-6-tetradecyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole-3-carboxylate?
The InChIKey is JUMLAEMKSNMNME-AWCRTANDSA-N. The full InChI is InChI=1S/C31H51NO4/c1-4-7-8-9-10-11-12-13-14-15-16-20-23-28-29-27(25-34-28)32(31(5-2,6-3)36-29)30(33)35-24-26-21-18-17-19-22-26/h17-19,21-22,27-29H,4-16,20,23-25H2,1-3H3/t27-,28-,29-/m0/s1.
What are the key properties of benzyl (3aS,6S,6aS)-2,2-diethyl-6-tetradecyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole-3-carboxylate?
benzyl (3aS,6S,6aS)-2,2-diethyl-6-tetradecyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole-3-carboxylate has a molecular weight of 501.75 g/mol, XLogP of 8.40, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aS,6S,6aS)-2,2-diethyl-6-tetradecyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole-3-carboxylate is sourced from PubChem (CID 134847759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).