[(1S,3aR,4S,7aR)-1-[(1R)-1-[2-[(4S)-5,5-diethyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] 4-methylbenzenesulfonate

C30H48O6S — CID 10506530

IUPAC[(1S,3aR,4S,7aR)-1-[(1R)-1-[2-[(4S)-5,5-diethyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] 4-methylbenzenesulfonate
SMILESCCC1(CC)OC(C)(C)O[C@H]1CCO[C@H](C)[C@H]1CC[C@H]2[C@@H](OS(=O)(=O)c3ccc(C)cc3)CCC[C@]12C
InChIInChI=1S/C30H48O6S/c1-8-30(9-2)27(34-28(5,6)36-30)18-20-33-22(4)24-16-17-25-26(11-10-19-29(24,25)7)35-37(31,32)23-14-12-21(3)13-15-23/h12-15,22,24-27H,8-11,16-20H2,1-7H3/t22-,24-,25+,26+,27+,29-/m1/s1
InChIKeyKOPHHDBTHOGEFV-INASAMPOSA-N
MW536.78 g/mol
LogP6.79
Rot. Bonds10

About [(1S,3aR,4S,7aR)-1-[(1R)-1-[2-[(4S)-5,5-diethyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] 4-methylbenzenesulfonate

[(1S,3aR,4S,7aR)-1-[(1R)-1-[2-[(4S)-5,5-diethyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] 4-methylbenzenesulfonate (PubChem CID 10506530) has the molecular formula C30H48O6S and a molecular weight of 536.78 g/mol. Its IUPAC name is [(1S,3aR,4S,7aR)-1-[(1R)-1-[2-[(4S)-5,5-diethyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1S,3aR,4S,7aR)-1-[(1R)-1-[2-[(4S)-5,5-diethyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] 4-methylbenzenesulfonate
PubChem CID10506530
Molecular FormulaC30H48O6S
Molecular Weight536.78 g/mol
Exact Mass536.32
IUPAC Name[(1S,3aR,4S,7aR)-1-[(1R)-1-[2-[(4S)-5,5-diethyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] 4-methylbenzenesulfonate
SMILESCCC1(CC)OC(C)(C)O[C@H]1CCO[C@H](C)[C@H]1CC[C@H]2[C@@H](OS(=O)(=O)c3ccc(C)cc3)CCC[C@]12C
InChIInChI=1S/C30H48O6S/c1-8-30(9-2)27(34-28(5,6)36-30)18-20-33-22(4)24-16-17-25-26(11-10-19-29(24,25)7)35-37(31,32)23-14-12-21(3)13-15-23/h12-15,22,24-27H,8-11,16-20H2,1-7H3/t22-,24-,25+,26+,27+,29-/m1/s1
InChIKeyKOPHHDBTHOGEFV-INASAMPOSA-N
XLogP6.79
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.78
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(1S,3aR,4S,7aR)-1-[(1R)-1-[2-[(4S)-5,5-diethyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] 4-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3aR,4S,7aR)-1-[(1R)-1-[2-[(4S)-5,5-diethyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(1S,3aR,4S,7aR)-1-[(1R)-1-[2-[(4S)-5,5-diethyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] 4-methylbenzenesulfonate (CID 10506530) is [(1S,3aR,4S,7aR)-1-[(1R)-1-[2-[(4S)-5,5-diethyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1S,3aR,4S,7aR)-1-[(1R)-1-[2-[(4S)-5,5-diethyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1S,3aR,4S,7aR)-1-[(1R)-1-[2-[(4S)-5,5-diethyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] 4-methylbenzenesulfonate is CCC1(CC)OC(C)(C)O[C@H]1CCO[C@H](C)[C@H]1CC[C@H]2[C@@H](OS(=O)(=O)c3ccc(C)cc3)CCC[C@]12C.
What is the InChIKey of [(1S,3aR,4S,7aR)-1-[(1R)-1-[2-[(4S)-5,5-diethyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] 4-methylbenzenesulfonate?
The InChIKey is KOPHHDBTHOGEFV-INASAMPOSA-N. The full InChI is InChI=1S/C30H48O6S/c1-8-30(9-2)27(34-28(5,6)36-30)18-20-33-22(4)24-16-17-25-26(11-10-19-29(24,25)7)35-37(31,32)23-14-12-21(3)13-15-23/h12-15,22,24-27H,8-11,16-20H2,1-7H3/t22-,24-,25+,26+,27+,29-/m1/s1.
What are the key properties of [(1S,3aR,4S,7aR)-1-[(1R)-1-[2-[(4S)-5,5-diethyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] 4-methylbenzenesulfonate?
[(1S,3aR,4S,7aR)-1-[(1R)-1-[2-[(4S)-5,5-diethyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] 4-methylbenzenesulfonate has a molecular weight of 536.78 g/mol, XLogP of 6.79, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3aR,4S,7aR)-1-[(1R)-1-[2-[(4S)-5,5-diethyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10506530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).