[4,4-dimethyl-7-(3-methyloctan-2-yl)-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl] 4-pyrrolidin-1-ylbutanoate

C31H47NO3 — CID 21433921

IUPAC[4,4-dimethyl-7-(3-methyloctan-2-yl)-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl] 4-pyrrolidin-1-ylbutanoate
SMILESCCCCCC(C)C(C)c1cc(OC(=O)CCCN2CCCC2)c2c(c1)OC(C)(C)C1=C2CCC1
InChIInChI=1S/C31H47NO3/c1-6-7-8-13-22(2)23(3)24-20-27(34-29(33)16-12-19-32-17-9-10-18-32)30-25-14-11-15-26(25)31(4,5)35-28(30)21-24/h20-23H,6-19H2,1-5H3
InChIKeyWWDSDTBFJNADAA-UHFFFAOYSA-N
MW481.72 g/mol
LogP7.90
Rot. Bonds11

About [4,4-dimethyl-7-(3-methyloctan-2-yl)-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl] 4-pyrrolidin-1-ylbutanoate

[4,4-dimethyl-7-(3-methyloctan-2-yl)-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl] 4-pyrrolidin-1-ylbutanoate (PubChem CID 21433921) has the molecular formula C31H47NO3 and a molecular weight of 481.72 g/mol. Its IUPAC name is [4,4-dimethyl-7-(3-methyloctan-2-yl)-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl] 4-pyrrolidin-1-ylbutanoate.

Molecular Properties

Compound Name[4,4-dimethyl-7-(3-methyloctan-2-yl)-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl] 4-pyrrolidin-1-ylbutanoate
PubChem CID21433921
Molecular FormulaC31H47NO3
Molecular Weight481.72 g/mol
Exact Mass481.36
IUPAC Name[4,4-dimethyl-7-(3-methyloctan-2-yl)-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl] 4-pyrrolidin-1-ylbutanoate
SMILESCCCCCC(C)C(C)c1cc(OC(=O)CCCN2CCCC2)c2c(c1)OC(C)(C)C1=C2CCC1
InChIInChI=1S/C31H47NO3/c1-6-7-8-13-22(2)23(3)24-20-27(34-29(33)16-12-19-32-17-9-10-18-32)30-25-14-11-15-26(25)31(4,5)35-28(30)21-24/h20-23H,6-19H2,1-5H3
InChIKeyWWDSDTBFJNADAA-UHFFFAOYSA-N
XLogP7.90
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.72
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [4,4-dimethyl-7-(3-methyloctan-2-yl)-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl] 4-pyrrolidin-1-ylbutanoate?
The IUPAC name of [4,4-dimethyl-7-(3-methyloctan-2-yl)-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl] 4-pyrrolidin-1-ylbutanoate (CID 21433921) is [4,4-dimethyl-7-(3-methyloctan-2-yl)-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl] 4-pyrrolidin-1-ylbutanoate.
What is the SMILES notation for [4,4-dimethyl-7-(3-methyloctan-2-yl)-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl] 4-pyrrolidin-1-ylbutanoate?
The canonical SMILES for [4,4-dimethyl-7-(3-methyloctan-2-yl)-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl] 4-pyrrolidin-1-ylbutanoate is CCCCCC(C)C(C)c1cc(OC(=O)CCCN2CCCC2)c2c(c1)OC(C)(C)C1=C2CCC1.
What is the InChIKey of [4,4-dimethyl-7-(3-methyloctan-2-yl)-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl] 4-pyrrolidin-1-ylbutanoate?
The InChIKey is WWDSDTBFJNADAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47NO3/c1-6-7-8-13-22(2)23(3)24-20-27(34-29(33)16-12-19-32-17-9-10-18-32)30-25-14-11-15-26(25)31(4,5)35-28(30)21-24/h20-23H,6-19H2,1-5H3.
What are the key properties of [4,4-dimethyl-7-(3-methyloctan-2-yl)-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl] 4-pyrrolidin-1-ylbutanoate?
[4,4-dimethyl-7-(3-methyloctan-2-yl)-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl] 4-pyrrolidin-1-ylbutanoate has a molecular weight of 481.72 g/mol, XLogP of 7.90, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-dimethyl-7-(3-methyloctan-2-yl)-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl] 4-pyrrolidin-1-ylbutanoate is sourced from PubChem (CID 21433921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).