(3aS,3bR,4R,9aR,9bS,11aS)-4-(4-methoxyphenyl)sulfanyl-9a,11a-dimethyl-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-1,7-dione

C25H28O4S — CID 67746004

IUPAC(3aS,3bR,4R,9aR,9bS,11aS)-4-(4-methoxyphenyl)sulfanyl-9a,11a-dimethyl-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-1,7-dione
SMILESCOc1ccc(S[C@@H]2CC3=CC(=O)C=C[C@]3(C)[C@H]3CC[C@]4(C)C(=O)OC[C@H]4[C@H]23)cc1
InChIInChI=1S/C25H28O4S/c1-24-10-8-16(26)12-15(24)13-21(30-18-6-4-17(28-3)5-7-18)22-19(24)9-11-25(2)20(22)14-29-23(25)27/h4-8,10,12,19-22H,9,11,13-14H2,1-3H3/t19-,20-,21+,22+,24-,25-/m0/s1
InChIKeyXNXZBNHDCUGMFH-HDRNILEYSA-N
MW424.56 g/mol
LogP4.84
Rot. Bonds3

About (3aS,3bR,4R,9aR,9bS,11aS)-4-(4-methoxyphenyl)sulfanyl-9a,11a-dimethyl-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-1,7-dione

(3aS,3bR,4R,9aR,9bS,11aS)-4-(4-methoxyphenyl)sulfanyl-9a,11a-dimethyl-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-1,7-dione (PubChem CID 67746004) has the molecular formula C25H28O4S and a molecular weight of 424.56 g/mol. Its IUPAC name is (3aS,3bR,4R,9aR,9bS,11aS)-4-(4-methoxyphenyl)sulfanyl-9a,11a-dimethyl-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-1,7-dione.

Molecular Properties

Compound Name(3aS,3bR,4R,9aR,9bS,11aS)-4-(4-methoxyphenyl)sulfanyl-9a,11a-dimethyl-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-1,7-dione
PubChem CID67746004
Molecular FormulaC25H28O4S
Molecular Weight424.56 g/mol
Exact Mass424.17
IUPAC Name(3aS,3bR,4R,9aR,9bS,11aS)-4-(4-methoxyphenyl)sulfanyl-9a,11a-dimethyl-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-1,7-dione
SMILESCOc1ccc(S[C@@H]2CC3=CC(=O)C=C[C@]3(C)[C@H]3CC[C@]4(C)C(=O)OC[C@H]4[C@H]23)cc1
InChIInChI=1S/C25H28O4S/c1-24-10-8-16(26)12-15(24)13-21(30-18-6-4-17(28-3)5-7-18)22-19(24)9-11-25(2)20(22)14-29-23(25)27/h4-8,10,12,19-22H,9,11,13-14H2,1-3H3/t19-,20-,21+,22+,24-,25-/m0/s1
InChIKeyXNXZBNHDCUGMFH-HDRNILEYSA-N
XLogP4.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.56
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,3bR,4R,9aR,9bS,11aS)-4-(4-methoxyphenyl)sulfanyl-9a,11a-dimethyl-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-1,7-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,3bR,4R,9aR,9bS,11aS)-4-(4-methoxyphenyl)sulfanyl-9a,11a-dimethyl-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-1,7-dione?
The IUPAC name of (3aS,3bR,4R,9aR,9bS,11aS)-4-(4-methoxyphenyl)sulfanyl-9a,11a-dimethyl-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-1,7-dione (CID 67746004) is (3aS,3bR,4R,9aR,9bS,11aS)-4-(4-methoxyphenyl)sulfanyl-9a,11a-dimethyl-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-1,7-dione.
What is the SMILES notation for (3aS,3bR,4R,9aR,9bS,11aS)-4-(4-methoxyphenyl)sulfanyl-9a,11a-dimethyl-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-1,7-dione?
The canonical SMILES for (3aS,3bR,4R,9aR,9bS,11aS)-4-(4-methoxyphenyl)sulfanyl-9a,11a-dimethyl-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-1,7-dione is COc1ccc(S[C@@H]2CC3=CC(=O)C=C[C@]3(C)[C@H]3CC[C@]4(C)C(=O)OC[C@H]4[C@H]23)cc1.
What is the InChIKey of (3aS,3bR,4R,9aR,9bS,11aS)-4-(4-methoxyphenyl)sulfanyl-9a,11a-dimethyl-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-1,7-dione?
The InChIKey is XNXZBNHDCUGMFH-HDRNILEYSA-N. The full InChI is InChI=1S/C25H28O4S/c1-24-10-8-16(26)12-15(24)13-21(30-18-6-4-17(28-3)5-7-18)22-19(24)9-11-25(2)20(22)14-29-23(25)27/h4-8,10,12,19-22H,9,11,13-14H2,1-3H3/t19-,20-,21+,22+,24-,25-/m0/s1.
What are the key properties of (3aS,3bR,4R,9aR,9bS,11aS)-4-(4-methoxyphenyl)sulfanyl-9a,11a-dimethyl-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-1,7-dione?
(3aS,3bR,4R,9aR,9bS,11aS)-4-(4-methoxyphenyl)sulfanyl-9a,11a-dimethyl-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-1,7-dione has a molecular weight of 424.56 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bR,4R,9aR,9bS,11aS)-4-(4-methoxyphenyl)sulfanyl-9a,11a-dimethyl-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-1,7-dione is sourced from PubChem (CID 67746004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).