[2,2,4,4-tetramethyl-7-(3-methyloctan-2-yl)-3a,9b-dihydro-1H-thieno[2,3-c]chromen-9-yl] 4-pyrrolidin-1-ylbutanoate;hydrobromide

C32H52BrNO3S — CID 86733785

IUPAC[2,2,4,4-tetramethyl-7-(3-methyloctan-2-yl)-3a,9b-dihydro-1H-thieno[2,3-c]chromen-9-yl] 4-pyrrolidin-1-ylbutanoate;hydrobromide
SMILESBr.CCCCCC(C)C(C)c1cc(OC(=O)CCCN2CCCC2)c2c(c1)OC(C)(C)C1SC(C)(C)CC21
InChIInChI=1S/C32H51NO3S.BrH/c1-8-9-10-14-22(2)23(3)24-19-26(35-28(34)15-13-18-33-16-11-12-17-33)29-25-21-31(4,5)37-30(25)32(6,7)36-27(29)20-24;/h19-20,22-23,25,30H,8-18,21H2,1-7H3;1H
InChIKeyJDXJPTLEDRMRIN-UHFFFAOYSA-N
MW610.74 g/mol
LogP8.90
Rot. Bonds11

About [2,2,4,4-tetramethyl-7-(3-methyloctan-2-yl)-3a,9b-dihydro-1H-thieno[2,3-c]chromen-9-yl] 4-pyrrolidin-1-ylbutanoate;hydrobromide

[2,2,4,4-tetramethyl-7-(3-methyloctan-2-yl)-3a,9b-dihydro-1H-thieno[2,3-c]chromen-9-yl] 4-pyrrolidin-1-ylbutanoate;hydrobromide (PubChem CID 86733785) has the molecular formula C32H52BrNO3S and a molecular weight of 610.74 g/mol. Its IUPAC name is [2,2,4,4-tetramethyl-7-(3-methyloctan-2-yl)-3a,9b-dihydro-1H-thieno[2,3-c]chromen-9-yl] 4-pyrrolidin-1-ylbutanoate;hydrobromide.

Molecular Properties

Compound Name[2,2,4,4-tetramethyl-7-(3-methyloctan-2-yl)-3a,9b-dihydro-1H-thieno[2,3-c]chromen-9-yl] 4-pyrrolidin-1-ylbutanoate;hydrobromide
PubChem CID86733785
Molecular FormulaC32H52BrNO3S
Molecular Weight610.74 g/mol
Exact Mass609.29
IUPAC Name[2,2,4,4-tetramethyl-7-(3-methyloctan-2-yl)-3a,9b-dihydro-1H-thieno[2,3-c]chromen-9-yl] 4-pyrrolidin-1-ylbutanoate;hydrobromide
SMILESBr.CCCCCC(C)C(C)c1cc(OC(=O)CCCN2CCCC2)c2c(c1)OC(C)(C)C1SC(C)(C)CC21
InChIInChI=1S/C32H51NO3S.BrH/c1-8-9-10-14-22(2)23(3)24-19-26(35-28(34)15-13-18-33-16-11-12-17-33)29-25-21-31(4,5)37-30(25)32(6,7)36-27(29)20-24;/h19-20,22-23,25,30H,8-18,21H2,1-7H3;1H
InChIKeyJDXJPTLEDRMRIN-UHFFFAOYSA-N
XLogP8.90
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.74
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,2,4,4-tetramethyl-7-(3-methyloctan-2-yl)-3a,9b-dihydro-1H-thieno[2,3-c]chromen-9-yl] 4-pyrrolidin-1-ylbutanoate;hydrobromide?
The IUPAC name of [2,2,4,4-tetramethyl-7-(3-methyloctan-2-yl)-3a,9b-dihydro-1H-thieno[2,3-c]chromen-9-yl] 4-pyrrolidin-1-ylbutanoate;hydrobromide (CID 86733785) is [2,2,4,4-tetramethyl-7-(3-methyloctan-2-yl)-3a,9b-dihydro-1H-thieno[2,3-c]chromen-9-yl] 4-pyrrolidin-1-ylbutanoate;hydrobromide.
What is the SMILES notation for [2,2,4,4-tetramethyl-7-(3-methyloctan-2-yl)-3a,9b-dihydro-1H-thieno[2,3-c]chromen-9-yl] 4-pyrrolidin-1-ylbutanoate;hydrobromide?
The canonical SMILES for [2,2,4,4-tetramethyl-7-(3-methyloctan-2-yl)-3a,9b-dihydro-1H-thieno[2,3-c]chromen-9-yl] 4-pyrrolidin-1-ylbutanoate;hydrobromide is Br.CCCCCC(C)C(C)c1cc(OC(=O)CCCN2CCCC2)c2c(c1)OC(C)(C)C1SC(C)(C)CC21.
What is the InChIKey of [2,2,4,4-tetramethyl-7-(3-methyloctan-2-yl)-3a,9b-dihydro-1H-thieno[2,3-c]chromen-9-yl] 4-pyrrolidin-1-ylbutanoate;hydrobromide?
The InChIKey is JDXJPTLEDRMRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H51NO3S.BrH/c1-8-9-10-14-22(2)23(3)24-19-26(35-28(34)15-13-18-33-16-11-12-17-33)29-25-21-31(4,5)37-30(25)32(6,7)36-27(29)20-24;/h19-20,22-23,25,30H,8-18,21H2,1-7H3;1H.
What are the key properties of [2,2,4,4-tetramethyl-7-(3-methyloctan-2-yl)-3a,9b-dihydro-1H-thieno[2,3-c]chromen-9-yl] 4-pyrrolidin-1-ylbutanoate;hydrobromide?
[2,2,4,4-tetramethyl-7-(3-methyloctan-2-yl)-3a,9b-dihydro-1H-thieno[2,3-c]chromen-9-yl] 4-pyrrolidin-1-ylbutanoate;hydrobromide has a molecular weight of 610.74 g/mol, XLogP of 8.90, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,4,4-tetramethyl-7-(3-methyloctan-2-yl)-3a,9b-dihydro-1H-thieno[2,3-c]chromen-9-yl] 4-pyrrolidin-1-ylbutanoate;hydrobromide is sourced from PubChem (CID 86733785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).