(3S,3aR,6aS)-1-[(3-methoxyphenyl)methyl]-3-prop-2-enoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole

C17H23NO3 — CID 155877326

IUPAC(3S,3aR,6aS)-1-[(3-methoxyphenyl)methyl]-3-prop-2-enoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
SMILESC=CCO[C@@H]1CN(Cc2cccc(OC)c2)[C@@H]2COC[C@@H]21
InChIInChI=1S/C17H23NO3/c1-3-7-21-17-10-18(16-12-20-11-15(16)17)9-13-5-4-6-14(8-13)19-2/h3-6,8,15-17H,1,7,9-12H2,2H3/t15-,16+,17+/m0/s1
InChIKeyDCHOWLGQKFNDJS-GVDBMIGSSA-N
MW289.38 g/mol
LogP2.10
Rot. Bonds6

About (3S,3aR,6aS)-1-[(3-methoxyphenyl)methyl]-3-prop-2-enoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole

(3S,3aR,6aS)-1-[(3-methoxyphenyl)methyl]-3-prop-2-enoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole (PubChem CID 155877326) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is (3S,3aR,6aS)-1-[(3-methoxyphenyl)methyl]-3-prop-2-enoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole.

Molecular Properties

Compound Name(3S,3aR,6aS)-1-[(3-methoxyphenyl)methyl]-3-prop-2-enoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
PubChem CID155877326
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name(3S,3aR,6aS)-1-[(3-methoxyphenyl)methyl]-3-prop-2-enoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
SMILESC=CCO[C@@H]1CN(Cc2cccc(OC)c2)[C@@H]2COC[C@@H]21
InChIInChI=1S/C17H23NO3/c1-3-7-21-17-10-18(16-12-20-11-15(16)17)9-13-5-4-6-14(8-13)19-2/h3-6,8,15-17H,1,7,9-12H2,2H3/t15-,16+,17+/m0/s1
InChIKeyDCHOWLGQKFNDJS-GVDBMIGSSA-N
XLogP2.10
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,3aR,6aS)-3-prop-2-enoxy-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
CID 97459527
3-[[(3R,3aR,6aS)-3-(oxan-4-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile
CID 97459568
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(5S)-5-ethenyl-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-one
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2-benzyl-5-[(3-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
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(4aS,7S,7aR)-7-ethoxy-4-[(3-methoxyphenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 98811276
2-[[(3R,3aR,6aS)-1-(furan-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine
CID 97459507
[1-[(3-methoxyphenyl)methyl]-3-methylpyrrolidin-2-yl]methanol
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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aS)-1-[(3-methoxyphenyl)methyl]-3-prop-2-enoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole?
The IUPAC name of (3S,3aR,6aS)-1-[(3-methoxyphenyl)methyl]-3-prop-2-enoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole (CID 155877326) is (3S,3aR,6aS)-1-[(3-methoxyphenyl)methyl]-3-prop-2-enoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole.
What is the SMILES notation for (3S,3aR,6aS)-1-[(3-methoxyphenyl)methyl]-3-prop-2-enoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole?
The canonical SMILES for (3S,3aR,6aS)-1-[(3-methoxyphenyl)methyl]-3-prop-2-enoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole is C=CCO[C@@H]1CN(Cc2cccc(OC)c2)[C@@H]2COC[C@@H]21.
What is the InChIKey of (3S,3aR,6aS)-1-[(3-methoxyphenyl)methyl]-3-prop-2-enoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole?
The InChIKey is DCHOWLGQKFNDJS-GVDBMIGSSA-N. The full InChI is InChI=1S/C17H23NO3/c1-3-7-21-17-10-18(16-12-20-11-15(16)17)9-13-5-4-6-14(8-13)19-2/h3-6,8,15-17H,1,7,9-12H2,2H3/t15-,16+,17+/m0/s1.
What are the key properties of (3S,3aR,6aS)-1-[(3-methoxyphenyl)methyl]-3-prop-2-enoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole?
(3S,3aR,6aS)-1-[(3-methoxyphenyl)methyl]-3-prop-2-enoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole has a molecular weight of 289.38 g/mol, XLogP of 2.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6aS)-1-[(3-methoxyphenyl)methyl]-3-prop-2-enoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole is sourced from PubChem (CID 155877326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).