[(3S,3aS,7aR)-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-phenylmethanone

C20H27NO4 — CID 97461558

IUPAC[(3S,3aS,7aR)-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1C[C@H](OCC2CCOCC2)[C@H]2OCCC[C@H]21
InChIInChI=1S/C20H27NO4/c22-20(16-5-2-1-3-6-16)21-13-18(19-17(21)7-4-10-24-19)25-14-15-8-11-23-12-9-15/h1-3,5-6,15,17-19H,4,7-14H2/t17-,18+,19+/m1/s1
InChIKeyCVMGAHWLAGPKCS-QYZOEREBSA-N
MW345.44 g/mol
LogP2.50
Rot. Bonds4

About [(3S,3aS,7aR)-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-phenylmethanone

[(3S,3aS,7aR)-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-phenylmethanone (PubChem CID 97461558) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is [(3S,3aS,7aR)-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3S,3aS,7aR)-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-phenylmethanone
PubChem CID97461558
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name[(3S,3aS,7aR)-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1C[C@H](OCC2CCOCC2)[C@H]2OCCC[C@H]21
InChIInChI=1S/C20H27NO4/c22-20(16-5-2-1-3-6-16)21-13-18(19-17(21)7-4-10-24-19)25-14-15-8-11-23-12-9-15/h1-3,5-6,15,17-19H,4,7-14H2/t17-,18+,19+/m1/s1
InChIKeyCVMGAHWLAGPKCS-QYZOEREBSA-N
XLogP2.50
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3S,3aS,7aR)-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-phenylmethanone with MolForge

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Related Compounds

[(3S,3aS,7aR)-3-(cyclopropylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(3-methoxyphenyl)methanone
CID 97461541
[(3S,3aS,7aR)-3-(cyclopentylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridin-2-ylmethanone
CID 97461550
[(3R,3aS,7aR)-3-(cyclopropylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155860527
[(4aS,7R,7aR)-7-(oxan-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155827340
[(4aS,7R,7aR)-7-(cyclopentylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155837476
[(3R,3aS,7aR)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(furan-2-yl)methanone
CID 97366148
[(3S,3aS,6aR)-3-(oxan-4-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-thiophen-2-ylmethanone
CID 133140875
1-[(4aS,7R,7aR)-7-(cyclopropylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-phenoxyethanone
CID 97388159
[(3aS,7R,7aS)-7-(cyclopropylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(2-fluorophenyl)methanone
CID 97486516
[(3S,3aS,7aR)-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 97461638
[(3R,3aR,7aS)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone
CID 133140409
[(3R,3aR,7aS)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 127023481

Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,7aR)-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-phenylmethanone?
The IUPAC name of [(3S,3aS,7aR)-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-phenylmethanone (CID 97461558) is [(3S,3aS,7aR)-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-phenylmethanone.
What is the SMILES notation for [(3S,3aS,7aR)-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-phenylmethanone?
The canonical SMILES for [(3S,3aS,7aR)-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-phenylmethanone is O=C(c1ccccc1)N1C[C@H](OCC2CCOCC2)[C@H]2OCCC[C@H]21.
What is the InChIKey of [(3S,3aS,7aR)-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-phenylmethanone?
The InChIKey is CVMGAHWLAGPKCS-QYZOEREBSA-N. The full InChI is InChI=1S/C20H27NO4/c22-20(16-5-2-1-3-6-16)21-13-18(19-17(21)7-4-10-24-19)25-14-15-8-11-23-12-9-15/h1-3,5-6,15,17-19H,4,7-14H2/t17-,18+,19+/m1/s1.
What are the key properties of [(3S,3aS,7aR)-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-phenylmethanone?
[(3S,3aS,7aR)-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-phenylmethanone has a molecular weight of 345.44 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,7aR)-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-phenylmethanone is sourced from PubChem (CID 97461558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).