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 162408379

IUPAC2-[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)CCCC2(C)C1CCC1(C)OC(CC(S(=O)(=O)c3ccccc3)S(=O)(=O)c3ccccc3)CC12
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
InChIKeyRBYRSTHGVOGVCK-UHFFFAOYSA-N
MW544.78 g/mol
LogP6.44
Rot. Bonds6

About 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

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 162408379) has the molecular formula C30H40O5S2 and a molecular weight of 544.78 g/mol. Its IUPAC name is 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 Name2-[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 CID162408379
Molecular FormulaC30H40O5S2
Molecular Weight544.78 g/mol
Exact Mass544.23
IUPAC Name2-[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)CCCC2(C)C1CCC1(C)OC(CC(S(=O)(=O)c3ccccc3)S(=O)(=O)c3ccccc3)CC12
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
InChIKeyRBYRSTHGVOGVCK-UHFFFAOYSA-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 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

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Frequently Asked Questions

What is the IUPAC name of 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 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 162408379) is 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 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 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)CCCC2(C)C1CCC1(C)OC(CC(S(=O)(=O)c3ccccc3)S(=O)(=O)c3ccccc3)CC12.
What is the InChIKey of 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-UHFFFAOYSA-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.
What are the key properties of 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?
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 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 162408379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).