(4R,9'aS)-1'-(4-methylphenyl)sulfonylspiro[1,3-dihydroisochromene-4,2'-5,6,7,8,9,9a-hexahydro-4H-cycloocta[b]pyrrole]

C25H29NO3S — CID 57413895

IUPAC(4R,9'aS)-1'-(4-methylphenyl)sulfonylspiro[1,3-dihydroisochromene-4,2'-5,6,7,8,9,9a-hexahydro-4H-cycloocta[b]pyrrole]
SMILESCc1ccc(S(=O)(=O)N2[C@H]3CCCCCCC3=C[C@@]23COCc2ccccc23)cc1
InChIInChI=1S/C25H29NO3S/c1-19-12-14-22(15-13-19)30(27,28)26-24-11-5-3-2-4-8-20(24)16-25(26)18-29-17-21-9-6-7-10-23(21)25/h6-7,9-10,12-16,24H,2-5,8,11,17-18H2,1H3/t24-,25-/m0/s1
InChIKeyWFOLALPYYCIILP-DQEYMECFSA-N
MW423.58 g/mol
LogP5.07
Rot. Bonds2

About (4R,9'aS)-1'-(4-methylphenyl)sulfonylspiro[1,3-dihydroisochromene-4,2'-5,6,7,8,9,9a-hexahydro-4H-cycloocta[b]pyrrole]

(4R,9'aS)-1'-(4-methylphenyl)sulfonylspiro[1,3-dihydroisochromene-4,2'-5,6,7,8,9,9a-hexahydro-4H-cycloocta[b]pyrrole] (PubChem CID 57413895) has the molecular formula C25H29NO3S and a molecular weight of 423.58 g/mol. Its IUPAC name is (4R,9'aS)-1'-(4-methylphenyl)sulfonylspiro[1,3-dihydroisochromene-4,2'-5,6,7,8,9,9a-hexahydro-4H-cycloocta[b]pyrrole].

Molecular Properties

Compound Name(4R,9'aS)-1'-(4-methylphenyl)sulfonylspiro[1,3-dihydroisochromene-4,2'-5,6,7,8,9,9a-hexahydro-4H-cycloocta[b]pyrrole]
PubChem CID57413895
Molecular FormulaC25H29NO3S
Molecular Weight423.58 g/mol
Exact Mass423.19
IUPAC Name(4R,9'aS)-1'-(4-methylphenyl)sulfonylspiro[1,3-dihydroisochromene-4,2'-5,6,7,8,9,9a-hexahydro-4H-cycloocta[b]pyrrole]
SMILESCc1ccc(S(=O)(=O)N2[C@H]3CCCCCCC3=C[C@@]23COCc2ccccc23)cc1
InChIInChI=1S/C25H29NO3S/c1-19-12-14-22(15-13-19)30(27,28)26-24-11-5-3-2-4-8-20(24)16-25(26)18-29-17-21-9-6-7-10-23(21)25/h6-7,9-10,12-16,24H,2-5,8,11,17-18H2,1H3/t24-,25-/m0/s1
InChIKeyWFOLALPYYCIILP-DQEYMECFSA-N
XLogP5.07
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.58
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,9'aS)-1'-(4-methylphenyl)sulfonylspiro[1,3-dihydroisochromene-4,2'-5,6,7,8,9,9a-hexahydro-4H-cycloocta[b]pyrrole]?
The IUPAC name of (4R,9'aS)-1'-(4-methylphenyl)sulfonylspiro[1,3-dihydroisochromene-4,2'-5,6,7,8,9,9a-hexahydro-4H-cycloocta[b]pyrrole] (CID 57413895) is (4R,9'aS)-1'-(4-methylphenyl)sulfonylspiro[1,3-dihydroisochromene-4,2'-5,6,7,8,9,9a-hexahydro-4H-cycloocta[b]pyrrole].
What is the SMILES notation for (4R,9'aS)-1'-(4-methylphenyl)sulfonylspiro[1,3-dihydroisochromene-4,2'-5,6,7,8,9,9a-hexahydro-4H-cycloocta[b]pyrrole]?
The canonical SMILES for (4R,9'aS)-1'-(4-methylphenyl)sulfonylspiro[1,3-dihydroisochromene-4,2'-5,6,7,8,9,9a-hexahydro-4H-cycloocta[b]pyrrole] is Cc1ccc(S(=O)(=O)N2[C@H]3CCCCCCC3=C[C@@]23COCc2ccccc23)cc1.
What is the InChIKey of (4R,9'aS)-1'-(4-methylphenyl)sulfonylspiro[1,3-dihydroisochromene-4,2'-5,6,7,8,9,9a-hexahydro-4H-cycloocta[b]pyrrole]?
The InChIKey is WFOLALPYYCIILP-DQEYMECFSA-N. The full InChI is InChI=1S/C25H29NO3S/c1-19-12-14-22(15-13-19)30(27,28)26-24-11-5-3-2-4-8-20(24)16-25(26)18-29-17-21-9-6-7-10-23(21)25/h6-7,9-10,12-16,24H,2-5,8,11,17-18H2,1H3/t24-,25-/m0/s1.
What are the key properties of (4R,9'aS)-1'-(4-methylphenyl)sulfonylspiro[1,3-dihydroisochromene-4,2'-5,6,7,8,9,9a-hexahydro-4H-cycloocta[b]pyrrole]?
(4R,9'aS)-1'-(4-methylphenyl)sulfonylspiro[1,3-dihydroisochromene-4,2'-5,6,7,8,9,9a-hexahydro-4H-cycloocta[b]pyrrole] has a molecular weight of 423.58 g/mol, XLogP of 5.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,9'aS)-1'-(4-methylphenyl)sulfonylspiro[1,3-dihydroisochromene-4,2'-5,6,7,8,9,9a-hexahydro-4H-cycloocta[b]pyrrole] is sourced from PubChem (CID 57413895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).