(3aR,4R,7aR)-1-benzyl-4-phenylmethoxy-3,3a,4,5,7,7a-hexahydropyrano[3,4-c][1,2]oxazole

C20H23NO3 — CID 10245769

IUPAC(3aR,4R,7aR)-1-benzyl-4-phenylmethoxy-3,3a,4,5,7,7a-hexahydropyrano[3,4-c][1,2]oxazole
SMILESc1ccc(CO[C@H]2COC[C@H]3[C@@H]2CON3Cc2ccccc2)cc1
InChIInChI=1S/C20H23NO3/c1-3-7-16(8-4-1)11-21-19-14-22-15-20(18(19)13-24-21)23-12-17-9-5-2-6-10-17/h1-10,18-20H,11-15H2/t18-,19-,20-/m0/s1
InChIKeyLCROIKOQBLKJHA-UFYCRDLUSA-N
MW325.41 g/mol
LogP3.03
Rot. Bonds5

About (3aR,4R,7aR)-1-benzyl-4-phenylmethoxy-3,3a,4,5,7,7a-hexahydropyrano[3,4-c][1,2]oxazole

(3aR,4R,7aR)-1-benzyl-4-phenylmethoxy-3,3a,4,5,7,7a-hexahydropyrano[3,4-c][1,2]oxazole (PubChem CID 10245769) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is (3aR,4R,7aR)-1-benzyl-4-phenylmethoxy-3,3a,4,5,7,7a-hexahydropyrano[3,4-c][1,2]oxazole.

Molecular Properties

Compound Name(3aR,4R,7aR)-1-benzyl-4-phenylmethoxy-3,3a,4,5,7,7a-hexahydropyrano[3,4-c][1,2]oxazole
PubChem CID10245769
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name(3aR,4R,7aR)-1-benzyl-4-phenylmethoxy-3,3a,4,5,7,7a-hexahydropyrano[3,4-c][1,2]oxazole
SMILESc1ccc(CO[C@H]2COC[C@H]3[C@@H]2CON3Cc2ccccc2)cc1
InChIInChI=1S/C20H23NO3/c1-3-7-16(8-4-1)11-21-19-14-22-15-20(18(19)13-24-21)23-12-17-9-5-2-6-10-17/h1-10,18-20H,11-15H2/t18-,19-,20-/m0/s1
InChIKeyLCROIKOQBLKJHA-UFYCRDLUSA-N
XLogP3.03
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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(2R,3S,4S)-2-ethenyl-1-hydroxy-3,4-bis(phenylmethoxy)pyrrolidine
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(3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxy-3,6-dihydrooxazine
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CID 11315037
(5R)-3-benzyl-4-(2-methylpropyl)-5-phenylmethoxyoxathiazinane 2-oxide
CID 390835
7a-(2-fluorophenyl)-1-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-pyrano[3,4-c][1,2]oxazole
CID 152270850
(2S,4R)-1-benzyl-2-(fluoromethyl)-4-phenylmethoxypyrrolidine
CID 166154112
1-Benzyl-2-(fluoromethyl)-4-phenylmethoxypyrrolidine
CID 175487527
(2R)-1-benzyl-2-(fluoromethyl)-4-phenylmethoxypyrrolidine
CID 175487528
N-benzyl-N-(1-phenylmethoxypent-4-en-2-yl)hydroxylamine
CID 10565932
(2S,3S,4S)-2-ethenyl-1-hydroxy-3,4-bis(phenylmethoxy)pyrrolidine
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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7aR)-1-benzyl-4-phenylmethoxy-3,3a,4,5,7,7a-hexahydropyrano[3,4-c][1,2]oxazole?
The IUPAC name of (3aR,4R,7aR)-1-benzyl-4-phenylmethoxy-3,3a,4,5,7,7a-hexahydropyrano[3,4-c][1,2]oxazole (CID 10245769) is (3aR,4R,7aR)-1-benzyl-4-phenylmethoxy-3,3a,4,5,7,7a-hexahydropyrano[3,4-c][1,2]oxazole.
What is the SMILES notation for (3aR,4R,7aR)-1-benzyl-4-phenylmethoxy-3,3a,4,5,7,7a-hexahydropyrano[3,4-c][1,2]oxazole?
The canonical SMILES for (3aR,4R,7aR)-1-benzyl-4-phenylmethoxy-3,3a,4,5,7,7a-hexahydropyrano[3,4-c][1,2]oxazole is c1ccc(CO[C@H]2COC[C@H]3[C@@H]2CON3Cc2ccccc2)cc1.
What is the InChIKey of (3aR,4R,7aR)-1-benzyl-4-phenylmethoxy-3,3a,4,5,7,7a-hexahydropyrano[3,4-c][1,2]oxazole?
The InChIKey is LCROIKOQBLKJHA-UFYCRDLUSA-N. The full InChI is InChI=1S/C20H23NO3/c1-3-7-16(8-4-1)11-21-19-14-22-15-20(18(19)13-24-21)23-12-17-9-5-2-6-10-17/h1-10,18-20H,11-15H2/t18-,19-,20-/m0/s1.
What are the key properties of (3aR,4R,7aR)-1-benzyl-4-phenylmethoxy-3,3a,4,5,7,7a-hexahydropyrano[3,4-c][1,2]oxazole?
(3aR,4R,7aR)-1-benzyl-4-phenylmethoxy-3,3a,4,5,7,7a-hexahydropyrano[3,4-c][1,2]oxazole has a molecular weight of 325.41 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7aR)-1-benzyl-4-phenylmethoxy-3,3a,4,5,7,7a-hexahydropyrano[3,4-c][1,2]oxazole is sourced from PubChem (CID 10245769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).