1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(2-phenylmethoxyphenyl)ethanone

C23H27NO4 — CID 154812092

IUPAC1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(2-phenylmethoxyphenyl)ethanone
SMILESO=C(Cc1ccccc1OCc1ccccc1)N1C[C@@H]2CCOC[C@]2(CO)C1
InChIInChI=1S/C23H27NO4/c25-16-23-15-24(13-20(23)10-11-27-17-23)22(26)12-19-8-4-5-9-21(19)28-14-18-6-2-1-3-7-18/h1-9,20,25H,10-17H2/t20-,23+/m0/s1
InChIKeyPYBVSRNVKPEKFV-NZQKXSOJSA-N
MW381.47 g/mol
LogP2.67
Rot. Bonds6

About 1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(2-phenylmethoxyphenyl)ethanone

1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(2-phenylmethoxyphenyl)ethanone (PubChem CID 154812092) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is 1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(2-phenylmethoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(2-phenylmethoxyphenyl)ethanone
PubChem CID154812092
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(2-phenylmethoxyphenyl)ethanone
SMILESO=C(Cc1ccccc1OCc1ccccc1)N1C[C@@H]2CCOC[C@]2(CO)C1
InChIInChI=1S/C23H27NO4/c25-16-23-15-24(13-20(23)10-11-27-17-23)22(26)12-19-8-4-5-9-21(19)28-14-18-6-2-1-3-7-18/h1-9,20,25H,10-17H2/t20-,23+/m0/s1
InChIKeyPYBVSRNVKPEKFV-NZQKXSOJSA-N
XLogP2.67
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(2-phenylmethoxyphenyl)ethanone?
The IUPAC name of 1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(2-phenylmethoxyphenyl)ethanone (CID 154812092) is 1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(2-phenylmethoxyphenyl)ethanone.
What is the SMILES notation for 1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(2-phenylmethoxyphenyl)ethanone?
The canonical SMILES for 1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(2-phenylmethoxyphenyl)ethanone is O=C(Cc1ccccc1OCc1ccccc1)N1C[C@@H]2CCOC[C@]2(CO)C1.
What is the InChIKey of 1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(2-phenylmethoxyphenyl)ethanone?
The InChIKey is PYBVSRNVKPEKFV-NZQKXSOJSA-N. The full InChI is InChI=1S/C23H27NO4/c25-16-23-15-24(13-20(23)10-11-27-17-23)22(26)12-19-8-4-5-9-21(19)28-14-18-6-2-1-3-7-18/h1-9,20,25H,10-17H2/t20-,23+/m0/s1.
What are the key properties of 1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(2-phenylmethoxyphenyl)ethanone?
1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(2-phenylmethoxyphenyl)ethanone has a molecular weight of 381.47 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(2-phenylmethoxyphenyl)ethanone is sourced from PubChem (CID 154812092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).