butyl (3R,3aS,7aR)-2-benzyl-3,3a,4,5,6,7a-hexahydropyrano[3,2-d][1,2]oxazole-3-carboxylate

C18H25NO4 — CID 10591718

IUPACbutyl (3R,3aS,7aR)-2-benzyl-3,3a,4,5,6,7a-hexahydropyrano[3,2-d][1,2]oxazole-3-carboxylate
SMILESCCCCOC(=O)[C@H]1[C@@H]2CCCO[C@@H]2ON1Cc1ccccc1
InChIInChI=1S/C18H25NO4/c1-2-3-11-21-17(20)16-15-10-7-12-22-18(15)23-19(16)13-14-8-5-4-6-9-14/h4-6,8-9,15-16,18H,2-3,7,10-13H2,1H3/t15-,16+,18+/m0/s1
InChIKeyFDKLEFCDNNHWNB-LZLYRXPVSA-N
MW319.40 g/mol
LogP2.90
Rot. Bonds6

About butyl (3R,3aS,7aR)-2-benzyl-3,3a,4,5,6,7a-hexahydropyrano[3,2-d][1,2]oxazole-3-carboxylate

butyl (3R,3aS,7aR)-2-benzyl-3,3a,4,5,6,7a-hexahydropyrano[3,2-d][1,2]oxazole-3-carboxylate (PubChem CID 10591718) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is butyl (3R,3aS,7aR)-2-benzyl-3,3a,4,5,6,7a-hexahydropyrano[3,2-d][1,2]oxazole-3-carboxylate.

Molecular Properties

Compound Namebutyl (3R,3aS,7aR)-2-benzyl-3,3a,4,5,6,7a-hexahydropyrano[3,2-d][1,2]oxazole-3-carboxylate
PubChem CID10591718
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Namebutyl (3R,3aS,7aR)-2-benzyl-3,3a,4,5,6,7a-hexahydropyrano[3,2-d][1,2]oxazole-3-carboxylate
SMILESCCCCOC(=O)[C@H]1[C@@H]2CCCO[C@@H]2ON1Cc1ccccc1
InChIInChI=1S/C18H25NO4/c1-2-3-11-21-17(20)16-15-10-7-12-22-18(15)23-19(16)13-14-8-5-4-6-9-14/h4-6,8-9,15-16,18H,2-3,7,10-13H2,1H3/t15-,16+,18+/m0/s1
InChIKeyFDKLEFCDNNHWNB-LZLYRXPVSA-N
XLogP2.90
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl (3R,3aS,7aR)-2-benzyl-3,3a,4,5,6,7a-hexahydropyrano[3,2-d][1,2]oxazole-3-carboxylate?
The IUPAC name of butyl (3R,3aS,7aR)-2-benzyl-3,3a,4,5,6,7a-hexahydropyrano[3,2-d][1,2]oxazole-3-carboxylate (CID 10591718) is butyl (3R,3aS,7aR)-2-benzyl-3,3a,4,5,6,7a-hexahydropyrano[3,2-d][1,2]oxazole-3-carboxylate.
What is the SMILES notation for butyl (3R,3aS,7aR)-2-benzyl-3,3a,4,5,6,7a-hexahydropyrano[3,2-d][1,2]oxazole-3-carboxylate?
The canonical SMILES for butyl (3R,3aS,7aR)-2-benzyl-3,3a,4,5,6,7a-hexahydropyrano[3,2-d][1,2]oxazole-3-carboxylate is CCCCOC(=O)[C@H]1[C@@H]2CCCO[C@@H]2ON1Cc1ccccc1.
What is the InChIKey of butyl (3R,3aS,7aR)-2-benzyl-3,3a,4,5,6,7a-hexahydropyrano[3,2-d][1,2]oxazole-3-carboxylate?
The InChIKey is FDKLEFCDNNHWNB-LZLYRXPVSA-N. The full InChI is InChI=1S/C18H25NO4/c1-2-3-11-21-17(20)16-15-10-7-12-22-18(15)23-19(16)13-14-8-5-4-6-9-14/h4-6,8-9,15-16,18H,2-3,7,10-13H2,1H3/t15-,16+,18+/m0/s1.
What are the key properties of butyl (3R,3aS,7aR)-2-benzyl-3,3a,4,5,6,7a-hexahydropyrano[3,2-d][1,2]oxazole-3-carboxylate?
butyl (3R,3aS,7aR)-2-benzyl-3,3a,4,5,6,7a-hexahydropyrano[3,2-d][1,2]oxazole-3-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (3R,3aS,7aR)-2-benzyl-3,3a,4,5,6,7a-hexahydropyrano[3,2-d][1,2]oxazole-3-carboxylate is sourced from PubChem (CID 10591718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).