[(3aR,4S,5R,6S,7S,7aR)-5-[1-(4-chlorophenyl)-4-ethoxypiperidin-4-yl]oxy-6,7-dihydroxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclopentane]-4-yl] bis(2-cyanoethyl) phosphate

C30H41ClN3O10P — CID 44552521

IUPAC[(3aR,4S,5R,6S,7S,7aR)-5-[1-(4-chlorophenyl)-4-ethoxypiperidin-4-yl]oxy-6,7-dihydroxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclopentane]-4-yl] bis(2-cyanoethyl) phosphate
SMILESCCOC1(O[C@@H]2[C@@H](O)[C@H](O)[C@H]3OC4(CCCC4)O[C@H]3[C@H]2OP(=O)(OCCC#N)OCCC#N)CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C30H41ClN3O10P/c1-2-38-29(13-17-34(18-14-29)22-9-7-21(31)8-10-22)41-26-24(36)23(35)25-27(43-30(42-25)11-3-4-12-30)28(26)44-45(37,39-19-5-15-32)40-20-6-16-33/h7-10,23-28,35-36H,2-6,11-14,17-20H2,1H3/t23-,24-,25+,26+,27+,28-/m0/s1
InChIKeyHPSGYHPTHCBJHN-UBUZFBQHSA-N
MW670.10 g/mol
LogP4.20
Rot. Bonds13

About [(3aR,4S,5R,6S,7S,7aR)-5-[1-(4-chlorophenyl)-4-ethoxypiperidin-4-yl]oxy-6,7-dihydroxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclopentane]-4-yl] bis(2-cyanoethyl) phosphate

[(3aR,4S,5R,6S,7S,7aR)-5-[1-(4-chlorophenyl)-4-ethoxypiperidin-4-yl]oxy-6,7-dihydroxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclopentane]-4-yl] bis(2-cyanoethyl) phosphate (PubChem CID 44552521) has the molecular formula C30H41ClN3O10P and a molecular weight of 670.10 g/mol. Its IUPAC name is [(3aR,4S,5R,6S,7S,7aR)-5-[1-(4-chlorophenyl)-4-ethoxypiperidin-4-yl]oxy-6,7-dihydroxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclopentane]-4-yl] bis(2-cyanoethyl) phosphate.

Molecular Properties

Compound Name[(3aR,4S,5R,6S,7S,7aR)-5-[1-(4-chlorophenyl)-4-ethoxypiperidin-4-yl]oxy-6,7-dihydroxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclopentane]-4-yl] bis(2-cyanoethyl) phosphate
PubChem CID44552521
Molecular FormulaC30H41ClN3O10P
Molecular Weight670.10 g/mol
Exact Mass669.22
IUPAC Name[(3aR,4S,5R,6S,7S,7aR)-5-[1-(4-chlorophenyl)-4-ethoxypiperidin-4-yl]oxy-6,7-dihydroxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclopentane]-4-yl] bis(2-cyanoethyl) phosphate
SMILESCCOC1(O[C@@H]2[C@@H](O)[C@H](O)[C@H]3OC4(CCCC4)O[C@H]3[C@H]2OP(=O)(OCCC#N)OCCC#N)CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C30H41ClN3O10P/c1-2-38-29(13-17-34(18-14-29)22-9-7-21(31)8-10-22)41-26-24(36)23(35)25-27(43-30(42-25)11-3-4-12-30)28(26)44-45(37,39-19-5-15-32)40-20-6-16-33/h7-10,23-28,35-36H,2-6,11-14,17-20H2,1H3/t23-,24-,25+,26+,27+,28-/m0/s1
InChIKeyHPSGYHPTHCBJHN-UBUZFBQHSA-N
XLogP4.20
TPSA172.96 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.10
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(3aR,4S,5R,6S,7S,7aR)-5-[1-(4-chlorophenyl)-4-ethoxypiperidin-4-yl]oxy-6,7-dihydroxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclopentane]-4-yl] bis(2-cyanoethyl) phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,5R,6S,7S,7aR)-5-[1-(4-chlorophenyl)-4-ethoxypiperidin-4-yl]oxy-6,7-dihydroxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclopentane]-4-yl] bis(2-cyanoethyl) phosphate?
The IUPAC name of [(3aR,4S,5R,6S,7S,7aR)-5-[1-(4-chlorophenyl)-4-ethoxypiperidin-4-yl]oxy-6,7-dihydroxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclopentane]-4-yl] bis(2-cyanoethyl) phosphate (CID 44552521) is [(3aR,4S,5R,6S,7S,7aR)-5-[1-(4-chlorophenyl)-4-ethoxypiperidin-4-yl]oxy-6,7-dihydroxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclopentane]-4-yl] bis(2-cyanoethyl) phosphate.
What is the SMILES notation for [(3aR,4S,5R,6S,7S,7aR)-5-[1-(4-chlorophenyl)-4-ethoxypiperidin-4-yl]oxy-6,7-dihydroxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclopentane]-4-yl] bis(2-cyanoethyl) phosphate?
The canonical SMILES for [(3aR,4S,5R,6S,7S,7aR)-5-[1-(4-chlorophenyl)-4-ethoxypiperidin-4-yl]oxy-6,7-dihydroxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclopentane]-4-yl] bis(2-cyanoethyl) phosphate is CCOC1(O[C@@H]2[C@@H](O)[C@H](O)[C@H]3OC4(CCCC4)O[C@H]3[C@H]2OP(=O)(OCCC#N)OCCC#N)CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of [(3aR,4S,5R,6S,7S,7aR)-5-[1-(4-chlorophenyl)-4-ethoxypiperidin-4-yl]oxy-6,7-dihydroxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclopentane]-4-yl] bis(2-cyanoethyl) phosphate?
The InChIKey is HPSGYHPTHCBJHN-UBUZFBQHSA-N. The full InChI is InChI=1S/C30H41ClN3O10P/c1-2-38-29(13-17-34(18-14-29)22-9-7-21(31)8-10-22)41-26-24(36)23(35)25-27(43-30(42-25)11-3-4-12-30)28(26)44-45(37,39-19-5-15-32)40-20-6-16-33/h7-10,23-28,35-36H,2-6,11-14,17-20H2,1H3/t23-,24-,25+,26+,27+,28-/m0/s1.
What are the key properties of [(3aR,4S,5R,6S,7S,7aR)-5-[1-(4-chlorophenyl)-4-ethoxypiperidin-4-yl]oxy-6,7-dihydroxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclopentane]-4-yl] bis(2-cyanoethyl) phosphate?
[(3aR,4S,5R,6S,7S,7aR)-5-[1-(4-chlorophenyl)-4-ethoxypiperidin-4-yl]oxy-6,7-dihydroxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclopentane]-4-yl] bis(2-cyanoethyl) phosphate has a molecular weight of 670.10 g/mol, XLogP of 4.20, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,5R,6S,7S,7aR)-5-[1-(4-chlorophenyl)-4-ethoxypiperidin-4-yl]oxy-6,7-dihydroxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclopentane]-4-yl] bis(2-cyanoethyl) phosphate is sourced from PubChem (CID 44552521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).