3-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one

C23H27NO5 — CID 170503144

IUPAC3-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one
SMILESCc1cc(CCCc2ccccc2)oc(=O)c1C(=O)N1C[C@H]2COC[C@@]2(CO)C1
InChIInChI=1S/C23H27NO5/c1-16-10-19(9-5-8-17-6-3-2-4-7-17)29-22(27)20(16)21(26)24-11-18-12-28-15-23(18,13-24)14-25/h2-4,6-7,10,18,25H,5,8-9,11-15H2,1H3/t18-,23-/m0/s1
InChIKeyHJUTTYOFTHLEBR-MBSDFSHPSA-N
MW397.47 g/mol
LogP2.20
Rot. Bonds6

About 3-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one

3-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one (PubChem CID 170503144) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is 3-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one.

Molecular Properties

Compound Name3-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one
PubChem CID170503144
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name3-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one
SMILESCc1cc(CCCc2ccccc2)oc(=O)c1C(=O)N1C[C@H]2COC[C@@]2(CO)C1
InChIInChI=1S/C23H27NO5/c1-16-10-19(9-5-8-17-6-3-2-4-7-17)29-22(27)20(16)21(26)24-11-18-12-28-15-23(18,13-24)14-25/h2-4,6-7,10,18,25H,5,8-9,11-15H2,1H3/t18-,23-/m0/s1
InChIKeyHJUTTYOFTHLEBR-MBSDFSHPSA-N
XLogP2.20
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one?
The IUPAC name of 3-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one (CID 170503144) is 3-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one.
What is the SMILES notation for 3-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one?
The canonical SMILES for 3-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one is Cc1cc(CCCc2ccccc2)oc(=O)c1C(=O)N1C[C@H]2COC[C@@]2(CO)C1.
What is the InChIKey of 3-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one?
The InChIKey is HJUTTYOFTHLEBR-MBSDFSHPSA-N. The full InChI is InChI=1S/C23H27NO5/c1-16-10-19(9-5-8-17-6-3-2-4-7-17)29-22(27)20(16)21(26)24-11-18-12-28-15-23(18,13-24)14-25/h2-4,6-7,10,18,25H,5,8-9,11-15H2,1H3/t18-,23-/m0/s1.
What are the key properties of 3-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one?
3-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one has a molecular weight of 397.47 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one is sourced from PubChem (CID 170503144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).