(3aS,3bR,9aS,9bR)-2-(2-methoxyphenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione

C21H23NO3 — CID 7345223

IUPAC(3aS,3bR,9aS,9bR)-2-(2-methoxyphenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione
SMILESCOc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCCC1=C1CCC[C@@H]12
InChIInChI=1S/C21H23NO3/c1-25-17-11-3-2-10-16(17)22-20(23)18-14-8-4-6-12(14)13-7-5-9-15(13)19(18)21(22)24/h2-3,10-11,14-15,18-19H,4-9H2,1H3/t14-,15+,18-,19+
InChIKeyUPNRCAQBCOCIQE-FDCRZUCXSA-N
MW337.42 g/mol
LogP3.71
Rot. Bonds2

About (3aS,3bR,9aS,9bR)-2-(2-methoxyphenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione

(3aS,3bR,9aS,9bR)-2-(2-methoxyphenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione (PubChem CID 7345223) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is (3aS,3bR,9aS,9bR)-2-(2-methoxyphenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione.

Molecular Properties

Compound Name(3aS,3bR,9aS,9bR)-2-(2-methoxyphenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione
PubChem CID7345223
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name(3aS,3bR,9aS,9bR)-2-(2-methoxyphenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione
SMILESCOc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCCC1=C1CCC[C@@H]12
InChIInChI=1S/C21H23NO3/c1-25-17-11-3-2-10-16(17)22-20(23)18-14-8-4-6-12(14)13-7-5-9-15(13)19(18)21(22)24/h2-3,10-11,14-15,18-19H,4-9H2,1H3/t14-,15+,18-,19+
InChIKeyUPNRCAQBCOCIQE-FDCRZUCXSA-N
XLogP3.71
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bR,9aS,9bR)-2-(2-methoxyphenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione?
The IUPAC name of (3aS,3bR,9aS,9bR)-2-(2-methoxyphenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione (CID 7345223) is (3aS,3bR,9aS,9bR)-2-(2-methoxyphenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione.
What is the SMILES notation for (3aS,3bR,9aS,9bR)-2-(2-methoxyphenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione?
The canonical SMILES for (3aS,3bR,9aS,9bR)-2-(2-methoxyphenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione is COc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCCC1=C1CCC[C@@H]12.
What is the InChIKey of (3aS,3bR,9aS,9bR)-2-(2-methoxyphenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione?
The InChIKey is UPNRCAQBCOCIQE-FDCRZUCXSA-N. The full InChI is InChI=1S/C21H23NO3/c1-25-17-11-3-2-10-16(17)22-20(23)18-14-8-4-6-12(14)13-7-5-9-15(13)19(18)21(22)24/h2-3,10-11,14-15,18-19H,4-9H2,1H3/t14-,15+,18-,19+.
What are the key properties of (3aS,3bR,9aS,9bR)-2-(2-methoxyphenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione?
(3aS,3bR,9aS,9bR)-2-(2-methoxyphenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione has a molecular weight of 337.42 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bR,9aS,9bR)-2-(2-methoxyphenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione is sourced from PubChem (CID 7345223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).