(3aR,5aS,9aS,9bR)-2-[2,2-bis(benzenesulfonyl)ethyl]-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran

C30H40O5S2 — CID 138972980

IUPAC(3aR,5aS,9aS,9bR)-2-[2,2-bis(benzenesulfonyl)ethyl]-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran
SMILESCC1(C)CCC[C@]2(C)[C@H]3CC(CC(S(=O)(=O)c4ccccc4)S(=O)(=O)c4ccccc4)O[C@]3(C)CC[C@@H]12
InChIInChI=1S/C30H40O5S2/c1-28(2)17-11-18-29(3)25(28)16-19-30(4)26(29)20-22(35-30)21-27(36(31,32)23-12-7-5-8-13-23)37(33,34)24-14-9-6-10-15-24/h5-10,12-15,22,25-27H,11,16-21H2,1-4H3/t22?,25-,26+,29-,30+/m0/s1
InChIKeyRBYRSTHGVOGVCK-PHXDPHTLSA-N
MW544.78 g/mol
LogP6.44
Rot. Bonds6

About (3aR,5aS,9aS,9bR)-2-[2,2-bis(benzenesulfonyl)ethyl]-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran

(3aR,5aS,9aS,9bR)-2-[2,2-bis(benzenesulfonyl)ethyl]-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran (PubChem CID 138972980) has the molecular formula C30H40O5S2 and a molecular weight of 544.78 g/mol. Its IUPAC name is (3aR,5aS,9aS,9bR)-2-[2,2-bis(benzenesulfonyl)ethyl]-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran.

Molecular Properties

Compound Name(3aR,5aS,9aS,9bR)-2-[2,2-bis(benzenesulfonyl)ethyl]-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran
PubChem CID138972980
Molecular FormulaC30H40O5S2
Molecular Weight544.78 g/mol
Exact Mass544.23
IUPAC Name(3aR,5aS,9aS,9bR)-2-[2,2-bis(benzenesulfonyl)ethyl]-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran
SMILESCC1(C)CCC[C@]2(C)[C@H]3CC(CC(S(=O)(=O)c4ccccc4)S(=O)(=O)c4ccccc4)O[C@]3(C)CC[C@@H]12
InChIInChI=1S/C30H40O5S2/c1-28(2)17-11-18-29(3)25(28)16-19-30(4)26(29)20-22(35-30)21-27(36(31,32)23-12-7-5-8-13-23)37(33,34)24-14-9-6-10-15-24/h5-10,12-15,22,25-27H,11,16-21H2,1-4H3/t22?,25-,26+,29-,30+/m0/s1
InChIKeyRBYRSTHGVOGVCK-PHXDPHTLSA-N
XLogP6.44
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.78
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,5aS,9aS,9bR)-2-[2,2-bis(benzenesulfonyl)ethyl]-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran 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 (3aR,5aS,9aS,9bR)-2-[2,2-bis(benzenesulfonyl)ethyl]-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran?
The IUPAC name of (3aR,5aS,9aS,9bR)-2-[2,2-bis(benzenesulfonyl)ethyl]-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran (CID 138972980) is (3aR,5aS,9aS,9bR)-2-[2,2-bis(benzenesulfonyl)ethyl]-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran.
What is the SMILES notation for (3aR,5aS,9aS,9bR)-2-[2,2-bis(benzenesulfonyl)ethyl]-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran?
The canonical SMILES for (3aR,5aS,9aS,9bR)-2-[2,2-bis(benzenesulfonyl)ethyl]-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran is CC1(C)CCC[C@]2(C)[C@H]3CC(CC(S(=O)(=O)c4ccccc4)S(=O)(=O)c4ccccc4)O[C@]3(C)CC[C@@H]12.
What is the InChIKey of (3aR,5aS,9aS,9bR)-2-[2,2-bis(benzenesulfonyl)ethyl]-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran?
The InChIKey is RBYRSTHGVOGVCK-PHXDPHTLSA-N. The full InChI is InChI=1S/C30H40O5S2/c1-28(2)17-11-18-29(3)25(28)16-19-30(4)26(29)20-22(35-30)21-27(36(31,32)23-12-7-5-8-13-23)37(33,34)24-14-9-6-10-15-24/h5-10,12-15,22,25-27H,11,16-21H2,1-4H3/t22?,25-,26+,29-,30+/m0/s1.
What are the key properties of (3aR,5aS,9aS,9bR)-2-[2,2-bis(benzenesulfonyl)ethyl]-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran?
(3aR,5aS,9aS,9bR)-2-[2,2-bis(benzenesulfonyl)ethyl]-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran has a molecular weight of 544.78 g/mol, XLogP of 6.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5aS,9aS,9bR)-2-[2,2-bis(benzenesulfonyl)ethyl]-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran is sourced from PubChem (CID 138972980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).