(3aS,6R,7R,7aS,7bR)-7-methyl-6-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-3a,4,6,7,7a,7b-hexahydrocyclobuta[e][2]benzofuran-1,3-dione

C28H38O4 — CID 102045328

IUPAC(3aS,6R,7R,7aS,7bR)-7-methyl-6-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-3a,4,6,7,7a,7b-hexahydrocyclobuta[e][2]benzofuran-1,3-dione
SMILESCC(C)c1cc(C(C)C)c([C@@H](C)O[C@H]2C3=CC[C@@H]4C(=O)OC(=O)[C@@H]4[C@@H]3[C@H]2C)c(C(C)C)c1
InChIInChI=1S/C28H38O4/c1-13(2)18-11-21(14(3)4)24(22(12-18)15(5)6)17(8)31-26-16(7)23-19(26)9-10-20-25(23)28(30)32-27(20)29/h9,11-17,20,23,25-26H,10H2,1-8H3/t16-,17-,20+,23-,25+,26-/m1/s1
InChIKeyPERNOSQENUCDLY-SMOMRQKNSA-N
MW438.61 g/mol
LogP6.41
Rot. Bonds6

About (3aS,6R,7R,7aS,7bR)-7-methyl-6-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-3a,4,6,7,7a,7b-hexahydrocyclobuta[e][2]benzofuran-1,3-dione

(3aS,6R,7R,7aS,7bR)-7-methyl-6-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-3a,4,6,7,7a,7b-hexahydrocyclobuta[e][2]benzofuran-1,3-dione (PubChem CID 102045328) has the molecular formula C28H38O4 and a molecular weight of 438.61 g/mol. Its IUPAC name is (3aS,6R,7R,7aS,7bR)-7-methyl-6-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-3a,4,6,7,7a,7b-hexahydrocyclobuta[e][2]benzofuran-1,3-dione.

Molecular Properties

Compound Name(3aS,6R,7R,7aS,7bR)-7-methyl-6-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-3a,4,6,7,7a,7b-hexahydrocyclobuta[e][2]benzofuran-1,3-dione
PubChem CID102045328
Molecular FormulaC28H38O4
Molecular Weight438.61 g/mol
Exact Mass438.28
IUPAC Name(3aS,6R,7R,7aS,7bR)-7-methyl-6-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-3a,4,6,7,7a,7b-hexahydrocyclobuta[e][2]benzofuran-1,3-dione
SMILESCC(C)c1cc(C(C)C)c([C@@H](C)O[C@H]2C3=CC[C@@H]4C(=O)OC(=O)[C@@H]4[C@@H]3[C@H]2C)c(C(C)C)c1
InChIInChI=1S/C28H38O4/c1-13(2)18-11-21(14(3)4)24(22(12-18)15(5)6)17(8)31-26-16(7)23-19(26)9-10-20-25(23)28(30)32-27(20)29/h9,11-17,20,23,25-26H,10H2,1-8H3/t16-,17-,20+,23-,25+,26-/m1/s1
InChIKeyPERNOSQENUCDLY-SMOMRQKNSA-N
XLogP6.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aS,6R,7R,7aS,7bR)-7-methyl-6-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-3a,4,6,7,7a,7b-hexahydrocyclobuta[e][2]benzofuran-1,3-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 (3aS,6R,7R,7aS,7bR)-7-methyl-6-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-3a,4,6,7,7a,7b-hexahydrocyclobuta[e][2]benzofuran-1,3-dione?
The IUPAC name of (3aS,6R,7R,7aS,7bR)-7-methyl-6-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-3a,4,6,7,7a,7b-hexahydrocyclobuta[e][2]benzofuran-1,3-dione (CID 102045328) is (3aS,6R,7R,7aS,7bR)-7-methyl-6-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-3a,4,6,7,7a,7b-hexahydrocyclobuta[e][2]benzofuran-1,3-dione.
What is the SMILES notation for (3aS,6R,7R,7aS,7bR)-7-methyl-6-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-3a,4,6,7,7a,7b-hexahydrocyclobuta[e][2]benzofuran-1,3-dione?
The canonical SMILES for (3aS,6R,7R,7aS,7bR)-7-methyl-6-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-3a,4,6,7,7a,7b-hexahydrocyclobuta[e][2]benzofuran-1,3-dione is CC(C)c1cc(C(C)C)c([C@@H](C)O[C@H]2C3=CC[C@@H]4C(=O)OC(=O)[C@@H]4[C@@H]3[C@H]2C)c(C(C)C)c1.
What is the InChIKey of (3aS,6R,7R,7aS,7bR)-7-methyl-6-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-3a,4,6,7,7a,7b-hexahydrocyclobuta[e][2]benzofuran-1,3-dione?
The InChIKey is PERNOSQENUCDLY-SMOMRQKNSA-N. The full InChI is InChI=1S/C28H38O4/c1-13(2)18-11-21(14(3)4)24(22(12-18)15(5)6)17(8)31-26-16(7)23-19(26)9-10-20-25(23)28(30)32-27(20)29/h9,11-17,20,23,25-26H,10H2,1-8H3/t16-,17-,20+,23-,25+,26-/m1/s1.
What are the key properties of (3aS,6R,7R,7aS,7bR)-7-methyl-6-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-3a,4,6,7,7a,7b-hexahydrocyclobuta[e][2]benzofuran-1,3-dione?
(3aS,6R,7R,7aS,7bR)-7-methyl-6-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-3a,4,6,7,7a,7b-hexahydrocyclobuta[e][2]benzofuran-1,3-dione has a molecular weight of 438.61 g/mol, XLogP of 6.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,7R,7aS,7bR)-7-methyl-6-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-3a,4,6,7,7a,7b-hexahydrocyclobuta[e][2]benzofuran-1,3-dione is sourced from PubChem (CID 102045328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).