benzyl (3aS,7S,7aR)-7,7a-dimethyl-2-phenylselanyl-3,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate

C25H30O2Se — CID 10993901

IUPACbenzyl (3aS,7S,7aR)-7,7a-dimethyl-2-phenylselanyl-3,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate
SMILESC[C@H]1CCC[C@H]2CC([Se]c3ccccc3)(C(=O)OCc3ccccc3)C[C@@]21C
InChIInChI=1S/C25H30O2Se/c1-19-10-9-13-21-16-25(18-24(19,21)2,28-22-14-7-4-8-15-22)23(26)27-17-20-11-5-3-6-12-20/h3-8,11-12,14-15,19,21H,9-10,13,16-18H2,1-2H3/t19-,21-,24+,25?/m0/s1
InChIKeyIKPOZOASDTYSGI-QNILSAKFSA-N
MW441.47 g/mol
LogP5.15
Rot. Bonds5

About benzyl (3aS,7S,7aR)-7,7a-dimethyl-2-phenylselanyl-3,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate

benzyl (3aS,7S,7aR)-7,7a-dimethyl-2-phenylselanyl-3,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate (PubChem CID 10993901) has the molecular formula C25H30O2Se and a molecular weight of 441.47 g/mol. Its IUPAC name is benzyl (3aS,7S,7aR)-7,7a-dimethyl-2-phenylselanyl-3,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate.

Molecular Properties

Compound Namebenzyl (3aS,7S,7aR)-7,7a-dimethyl-2-phenylselanyl-3,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate
PubChem CID10993901
Molecular FormulaC25H30O2Se
Molecular Weight441.47 g/mol
Exact Mass442.14
IUPAC Namebenzyl (3aS,7S,7aR)-7,7a-dimethyl-2-phenylselanyl-3,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate
SMILESC[C@H]1CCC[C@H]2CC([Se]c3ccccc3)(C(=O)OCc3ccccc3)C[C@@]21C
InChIInChI=1S/C25H30O2Se/c1-19-10-9-13-21-16-25(18-24(19,21)2,28-22-14-7-4-8-15-22)23(26)27-17-20-11-5-3-6-12-20/h3-8,11-12,14-15,19,21H,9-10,13,16-18H2,1-2H3/t19-,21-,24+,25?/m0/s1
InChIKeyIKPOZOASDTYSGI-QNILSAKFSA-N
XLogP5.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.47
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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trans-(1S,3S)-3-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
CID 68554309
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Frequently Asked Questions

What is the IUPAC name of benzyl (3aS,7S,7aR)-7,7a-dimethyl-2-phenylselanyl-3,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate?
The IUPAC name of benzyl (3aS,7S,7aR)-7,7a-dimethyl-2-phenylselanyl-3,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate (CID 10993901) is benzyl (3aS,7S,7aR)-7,7a-dimethyl-2-phenylselanyl-3,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate.
What is the SMILES notation for benzyl (3aS,7S,7aR)-7,7a-dimethyl-2-phenylselanyl-3,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate?
The canonical SMILES for benzyl (3aS,7S,7aR)-7,7a-dimethyl-2-phenylselanyl-3,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate is C[C@H]1CCC[C@H]2CC([Se]c3ccccc3)(C(=O)OCc3ccccc3)C[C@@]21C.
What is the InChIKey of benzyl (3aS,7S,7aR)-7,7a-dimethyl-2-phenylselanyl-3,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate?
The InChIKey is IKPOZOASDTYSGI-QNILSAKFSA-N. The full InChI is InChI=1S/C25H30O2Se/c1-19-10-9-13-21-16-25(18-24(19,21)2,28-22-14-7-4-8-15-22)23(26)27-17-20-11-5-3-6-12-20/h3-8,11-12,14-15,19,21H,9-10,13,16-18H2,1-2H3/t19-,21-,24+,25?/m0/s1.
What are the key properties of benzyl (3aS,7S,7aR)-7,7a-dimethyl-2-phenylselanyl-3,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate?
benzyl (3aS,7S,7aR)-7,7a-dimethyl-2-phenylselanyl-3,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate has a molecular weight of 441.47 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aS,7S,7aR)-7,7a-dimethyl-2-phenylselanyl-3,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate is sourced from PubChem (CID 10993901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).