(3S,3aR,9bS)-1-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-3-ol

C18H19NO4S — CID 102226429

IUPAC(3S,3aR,9bS)-1-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-3-ol
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](O)[C@H]3COc4ccccc4[C@H]32)cc1
InChIInChI=1S/C18H19NO4S/c1-12-6-8-13(9-7-12)24(21,22)19-10-16(20)15-11-23-17-5-3-2-4-14(17)18(15)19/h2-9,15-16,18,20H,10-11H2,1H3/t15-,16-,18-/m1/s1
InChIKeyVSMSJHIKIMVXOJ-JFIYKMOQSA-N
MW345.42 g/mol
LogP2.11
Rot. Bonds2

About (3S,3aR,9bS)-1-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-3-ol

(3S,3aR,9bS)-1-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-3-ol (PubChem CID 102226429) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is (3S,3aR,9bS)-1-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-3-ol.

Molecular Properties

Compound Name(3S,3aR,9bS)-1-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-3-ol
PubChem CID102226429
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name(3S,3aR,9bS)-1-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-3-ol
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](O)[C@H]3COc4ccccc4[C@H]32)cc1
InChIInChI=1S/C18H19NO4S/c1-12-6-8-13(9-7-12)24(21,22)19-10-16(20)15-11-23-17-5-3-2-4-14(17)18(15)19/h2-9,15-16,18,20H,10-11H2,1H3/t15-,16-,18-/m1/s1
InChIKeyVSMSJHIKIMVXOJ-JFIYKMOQSA-N
XLogP2.11
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,9bS)-1-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-3-ol?
The IUPAC name of (3S,3aR,9bS)-1-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-3-ol (CID 102226429) is (3S,3aR,9bS)-1-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-3-ol.
What is the SMILES notation for (3S,3aR,9bS)-1-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-3-ol?
The canonical SMILES for (3S,3aR,9bS)-1-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-3-ol is Cc1ccc(S(=O)(=O)N2C[C@@H](O)[C@H]3COc4ccccc4[C@H]32)cc1.
What is the InChIKey of (3S,3aR,9bS)-1-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-3-ol?
The InChIKey is VSMSJHIKIMVXOJ-JFIYKMOQSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-12-6-8-13(9-7-12)24(21,22)19-10-16(20)15-11-23-17-5-3-2-4-14(17)18(15)19/h2-9,15-16,18,20H,10-11H2,1H3/t15-,16-,18-/m1/s1.
What are the key properties of (3S,3aR,9bS)-1-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-3-ol?
(3S,3aR,9bS)-1-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-3-ol has a molecular weight of 345.42 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,9bS)-1-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-3-ol is sourced from PubChem (CID 102226429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).