(3aR,6aS)-3a-(methoxymethyl)-5-(4-pentylphenyl)sulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole

C19H29NO4S — CID 162630093

IUPAC(3aR,6aS)-3a-(methoxymethyl)-5-(4-pentylphenyl)sulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
SMILESCCCCCc1ccc(S(=O)(=O)N2C[C@H]3COC[C@@]3(COC)C2)cc1
InChIInChI=1S/C19H29NO4S/c1-3-4-5-6-16-7-9-18(10-8-16)25(21,22)20-11-17-12-24-15-19(17,13-20)14-23-2/h7-10,17H,3-6,11-15H2,1-2H3/t17-,19-/m0/s1
InChIKeyIJJMURGCAQTCLC-HKUYNNGSSA-N
MW367.51 g/mol
LogP2.70
Rot. Bonds8

About (3aR,6aS)-3a-(methoxymethyl)-5-(4-pentylphenyl)sulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole

(3aR,6aS)-3a-(methoxymethyl)-5-(4-pentylphenyl)sulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole (PubChem CID 162630093) has the molecular formula C19H29NO4S and a molecular weight of 367.51 g/mol. Its IUPAC name is (3aR,6aS)-3a-(methoxymethyl)-5-(4-pentylphenyl)sulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-3a-(methoxymethyl)-5-(4-pentylphenyl)sulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
PubChem CID162630093
Molecular FormulaC19H29NO4S
Molecular Weight367.51 g/mol
Exact Mass367.18
IUPAC Name(3aR,6aS)-3a-(methoxymethyl)-5-(4-pentylphenyl)sulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
SMILESCCCCCc1ccc(S(=O)(=O)N2C[C@H]3COC[C@@]3(COC)C2)cc1
InChIInChI=1S/C19H29NO4S/c1-3-4-5-6-16-7-9-18(10-8-16)25(21,22)20-11-17-12-24-15-19(17,13-20)14-23-2/h7-10,17H,3-6,11-15H2,1-2H3/t17-,19-/m0/s1
InChIKeyIJJMURGCAQTCLC-HKUYNNGSSA-N
XLogP2.70
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.51
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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(3aS,6aR)-5-(3-fluoro-4-methoxyphenyl)sulfonyl-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 97476930
methyl 2-[[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]sulfonyl]benzoate
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(3aR,6aS)-5-(5-chloro-2-methoxyphenyl)sulfonyl-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 162636213
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1-[2-(benzenesulfonyl)-3a-(methoxymethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]ethanone
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1-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 157018312
6-[[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]sulfonyl]-1,3-dimethylquinazoline-2,4-dione
CID 163318598

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-3a-(methoxymethyl)-5-(4-pentylphenyl)sulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
The IUPAC name of (3aR,6aS)-3a-(methoxymethyl)-5-(4-pentylphenyl)sulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole (CID 162630093) is (3aR,6aS)-3a-(methoxymethyl)-5-(4-pentylphenyl)sulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole.
What is the SMILES notation for (3aR,6aS)-3a-(methoxymethyl)-5-(4-pentylphenyl)sulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
The canonical SMILES for (3aR,6aS)-3a-(methoxymethyl)-5-(4-pentylphenyl)sulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole is CCCCCc1ccc(S(=O)(=O)N2C[C@H]3COC[C@@]3(COC)C2)cc1.
What is the InChIKey of (3aR,6aS)-3a-(methoxymethyl)-5-(4-pentylphenyl)sulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
The InChIKey is IJJMURGCAQTCLC-HKUYNNGSSA-N. The full InChI is InChI=1S/C19H29NO4S/c1-3-4-5-6-16-7-9-18(10-8-16)25(21,22)20-11-17-12-24-15-19(17,13-20)14-23-2/h7-10,17H,3-6,11-15H2,1-2H3/t17-,19-/m0/s1.
What are the key properties of (3aR,6aS)-3a-(methoxymethyl)-5-(4-pentylphenyl)sulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
(3aR,6aS)-3a-(methoxymethyl)-5-(4-pentylphenyl)sulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole has a molecular weight of 367.51 g/mol, XLogP of 2.70, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-3a-(methoxymethyl)-5-(4-pentylphenyl)sulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole is sourced from PubChem (CID 162630093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).