[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2,2-dimethyl-8-(3-methylbut-2-enyl)chromene-6-carboxylate

C25H33NO3 — CID 72698100

IUPAC[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2,2-dimethyl-8-(3-methylbut-2-enyl)chromene-6-carboxylate
SMILESCC(C)=CCc1cc(C(=O)OC[C@H]2CCN3CCC[C@@H]23)cc2c1OC(C)(C)C=C2
InChIInChI=1S/C25H33NO3/c1-17(2)7-8-18-14-21(15-19-9-11-25(3,4)29-23(18)19)24(27)28-16-20-10-13-26-12-5-6-22(20)26/h7,9,11,14-15,20,22H,5-6,8,10,12-13,16H2,1-4H3/t20-,22+/m1/s1
InChIKeyQPMVCCHCSFGJML-IRLDBZIGSA-N
MW395.54 g/mol
LogP5.02
Rot. Bonds5

About [(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2,2-dimethyl-8-(3-methylbut-2-enyl)chromene-6-carboxylate

[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2,2-dimethyl-8-(3-methylbut-2-enyl)chromene-6-carboxylate (PubChem CID 72698100) has the molecular formula C25H33NO3 and a molecular weight of 395.54 g/mol. Its IUPAC name is [(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2,2-dimethyl-8-(3-methylbut-2-enyl)chromene-6-carboxylate.

Molecular Properties

Compound Name[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2,2-dimethyl-8-(3-methylbut-2-enyl)chromene-6-carboxylate
PubChem CID72698100
Molecular FormulaC25H33NO3
Molecular Weight395.54 g/mol
Exact Mass395.25
IUPAC Name[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2,2-dimethyl-8-(3-methylbut-2-enyl)chromene-6-carboxylate
SMILESCC(C)=CCc1cc(C(=O)OC[C@H]2CCN3CCC[C@@H]23)cc2c1OC(C)(C)C=C2
InChIInChI=1S/C25H33NO3/c1-17(2)7-8-18-14-21(15-19-9-11-25(3,4)29-23(18)19)24(27)28-16-20-10-13-26-12-5-6-22(20)26/h7,9,11,14-15,20,22H,5-6,8,10,12-13,16H2,1-4H3/t20-,22+/m1/s1
InChIKeyQPMVCCHCSFGJML-IRLDBZIGSA-N
XLogP5.02
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.54
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2,2-dimethyl-8-(3-methylbut-2-enyl)chromene-6-carboxylate 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 [(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2,2-dimethyl-8-(3-methylbut-2-enyl)chromene-6-carboxylate?
The IUPAC name of [(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2,2-dimethyl-8-(3-methylbut-2-enyl)chromene-6-carboxylate (CID 72698100) is [(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2,2-dimethyl-8-(3-methylbut-2-enyl)chromene-6-carboxylate.
What is the SMILES notation for [(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2,2-dimethyl-8-(3-methylbut-2-enyl)chromene-6-carboxylate?
The canonical SMILES for [(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2,2-dimethyl-8-(3-methylbut-2-enyl)chromene-6-carboxylate is CC(C)=CCc1cc(C(=O)OC[C@H]2CCN3CCC[C@@H]23)cc2c1OC(C)(C)C=C2.
What is the InChIKey of [(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2,2-dimethyl-8-(3-methylbut-2-enyl)chromene-6-carboxylate?
The InChIKey is QPMVCCHCSFGJML-IRLDBZIGSA-N. The full InChI is InChI=1S/C25H33NO3/c1-17(2)7-8-18-14-21(15-19-9-11-25(3,4)29-23(18)19)24(27)28-16-20-10-13-26-12-5-6-22(20)26/h7,9,11,14-15,20,22H,5-6,8,10,12-13,16H2,1-4H3/t20-,22+/m1/s1.
What are the key properties of [(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2,2-dimethyl-8-(3-methylbut-2-enyl)chromene-6-carboxylate?
[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2,2-dimethyl-8-(3-methylbut-2-enyl)chromene-6-carboxylate has a molecular weight of 395.54 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2,2-dimethyl-8-(3-methylbut-2-enyl)chromene-6-carboxylate is sourced from PubChem (CID 72698100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).