5-[[6-[2-[(3aS,4S,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethoxy]naphthalen-2-yl]methyl]-1,3-thiazolidine-2,4-dione

C30H32N2O5S — CID 10918491

IUPAC5-[[6-[2-[(3aS,4S,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethoxy]naphthalen-2-yl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCC1(C)O[C@@H]2[C@@H](CN(Cc3ccccc3)[C@H]2CCOc2ccc3cc(CC4SC(=O)NC4=O)ccc3c2)O1
InChIInChI=1S/C30H32N2O5S/c1-30(2)36-25-18-32(17-19-6-4-3-5-7-19)24(27(25)37-30)12-13-35-23-11-10-21-14-20(8-9-22(21)16-23)15-26-28(33)31-29(34)38-26/h3-11,14,16,24-27H,12-13,15,17-18H2,1-2H3,(H,31,33,34)/t24-,25+,26?,27-/m0/s1
InChIKeyHNBJEEUEBBKUAF-UEEAVMEZSA-N
MW532.66 g/mol
LogP4.91
Rot. Bonds8

About 5-[[6-[2-[(3aS,4S,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethoxy]naphthalen-2-yl]methyl]-1,3-thiazolidine-2,4-dione

5-[[6-[2-[(3aS,4S,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethoxy]naphthalen-2-yl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 10918491) has the molecular formula C30H32N2O5S and a molecular weight of 532.66 g/mol. Its IUPAC name is 5-[[6-[2-[(3aS,4S,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethoxy]naphthalen-2-yl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[6-[2-[(3aS,4S,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethoxy]naphthalen-2-yl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID10918491
Molecular FormulaC30H32N2O5S
Molecular Weight532.66 g/mol
Exact Mass532.20
IUPAC Name5-[[6-[2-[(3aS,4S,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethoxy]naphthalen-2-yl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCC1(C)O[C@@H]2[C@@H](CN(Cc3ccccc3)[C@H]2CCOc2ccc3cc(CC4SC(=O)NC4=O)ccc3c2)O1
InChIInChI=1S/C30H32N2O5S/c1-30(2)36-25-18-32(17-19-6-4-3-5-7-19)24(27(25)37-30)12-13-35-23-11-10-21-14-20(8-9-22(21)16-23)15-26-28(33)31-29(34)38-26/h3-11,14,16,24-27H,12-13,15,17-18H2,1-2H3,(H,31,33,34)/t24-,25+,26?,27-/m0/s1
InChIKeyHNBJEEUEBBKUAF-UEEAVMEZSA-N
XLogP4.91
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.66
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[[6-[2-[(3aS,4S,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethoxy]naphthalen-2-yl]methyl]-1,3-thiazolidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[6-[2-[(3aS,4S,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethoxy]naphthalen-2-yl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[6-[2-[(3aS,4S,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethoxy]naphthalen-2-yl]methyl]-1,3-thiazolidine-2,4-dione (CID 10918491) is 5-[[6-[2-[(3aS,4S,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethoxy]naphthalen-2-yl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[6-[2-[(3aS,4S,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethoxy]naphthalen-2-yl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[6-[2-[(3aS,4S,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethoxy]naphthalen-2-yl]methyl]-1,3-thiazolidine-2,4-dione is CC1(C)O[C@@H]2[C@@H](CN(Cc3ccccc3)[C@H]2CCOc2ccc3cc(CC4SC(=O)NC4=O)ccc3c2)O1.
What is the InChIKey of 5-[[6-[2-[(3aS,4S,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethoxy]naphthalen-2-yl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is HNBJEEUEBBKUAF-UEEAVMEZSA-N. The full InChI is InChI=1S/C30H32N2O5S/c1-30(2)36-25-18-32(17-19-6-4-3-5-7-19)24(27(25)37-30)12-13-35-23-11-10-21-14-20(8-9-22(21)16-23)15-26-28(33)31-29(34)38-26/h3-11,14,16,24-27H,12-13,15,17-18H2,1-2H3,(H,31,33,34)/t24-,25+,26?,27-/m0/s1.
What are the key properties of 5-[[6-[2-[(3aS,4S,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethoxy]naphthalen-2-yl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[6-[2-[(3aS,4S,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethoxy]naphthalen-2-yl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 532.66 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[2-[(3aS,4S,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethoxy]naphthalen-2-yl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 10918491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).