3-[(3'E,4'E)-5-chloro-6-hydroxy-5'-oxo-3',4'-bis(prop-2-enylidene)spiro[3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene-10,2'-oxolane]-7-yl]propanoic acid

C31H28ClNO6 — CID 143188245

IUPAC3-[(3'E,4'E)-5-chloro-6-hydroxy-5'-oxo-3',4'-bis(prop-2-enylidene)spiro[3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene-10,2'-oxolane]-7-yl]propanoic acid
SMILESC=C/C=C1/C(=O)OC2(/C1=C/C=C)c1cc(CCC(=O)O)c(O)c(Cl)c1Oc1c2cc2c3c1CCCN3CCC2
InChIInChI=1S/C31H28ClNO6/c1-3-7-19-21(8-4-2)31(39-30(19)37)22-15-17-9-5-13-33-14-6-10-20(26(17)33)28(22)38-29-23(31)16-18(11-12-24(34)35)27(36)25(29)32/h3-4,7-8,15-16,36H,1-2,5-6,9-14H2,(H,34,35)/b19-7+,21-8+
InChIKeyXTPSKZLJXXFLPG-KBUNWPLASA-N
MW546.02 g/mol
LogP5.89
Rot. Bonds5

About 3-[(3'E,4'E)-5-chloro-6-hydroxy-5'-oxo-3',4'-bis(prop-2-enylidene)spiro[3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene-10,2'-oxolane]-7-yl]propanoic acid

3-[(3'E,4'E)-5-chloro-6-hydroxy-5'-oxo-3',4'-bis(prop-2-enylidene)spiro[3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene-10,2'-oxolane]-7-yl]propanoic acid (PubChem CID 143188245) has the molecular formula C31H28ClNO6 and a molecular weight of 546.02 g/mol. Its IUPAC name is 3-[(3'E,4'E)-5-chloro-6-hydroxy-5'-oxo-3',4'-bis(prop-2-enylidene)spiro[3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene-10,2'-oxolane]-7-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3'E,4'E)-5-chloro-6-hydroxy-5'-oxo-3',4'-bis(prop-2-enylidene)spiro[3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene-10,2'-oxolane]-7-yl]propanoic acid
PubChem CID143188245
Molecular FormulaC31H28ClNO6
Molecular Weight546.02 g/mol
Exact Mass545.16
IUPAC Name3-[(3'E,4'E)-5-chloro-6-hydroxy-5'-oxo-3',4'-bis(prop-2-enylidene)spiro[3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene-10,2'-oxolane]-7-yl]propanoic acid
SMILESC=C/C=C1/C(=O)OC2(/C1=C/C=C)c1cc(CCC(=O)O)c(O)c(Cl)c1Oc1c2cc2c3c1CCCN3CCC2
InChIInChI=1S/C31H28ClNO6/c1-3-7-19-21(8-4-2)31(39-30(19)37)22-15-17-9-5-13-33-14-6-10-20(26(17)33)28(22)38-29-23(31)16-18(11-12-24(34)35)27(36)25(29)32/h3-4,7-8,15-16,36H,1-2,5-6,9-14H2,(H,34,35)/b19-7+,21-8+
InChIKeyXTPSKZLJXXFLPG-KBUNWPLASA-N
XLogP5.89
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.02
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[(3'E,4'E)-5-chloro-6-hydroxy-5'-oxo-3',4'-bis(prop-2-enylidene)spiro[3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene-10,2'-oxolane]-7-yl]propanoic acid 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 3-[(3'E,4'E)-5-chloro-6-hydroxy-5'-oxo-3',4'-bis(prop-2-enylidene)spiro[3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene-10,2'-oxolane]-7-yl]propanoic acid?
The IUPAC name of 3-[(3'E,4'E)-5-chloro-6-hydroxy-5'-oxo-3',4'-bis(prop-2-enylidene)spiro[3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene-10,2'-oxolane]-7-yl]propanoic acid (CID 143188245) is 3-[(3'E,4'E)-5-chloro-6-hydroxy-5'-oxo-3',4'-bis(prop-2-enylidene)spiro[3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene-10,2'-oxolane]-7-yl]propanoic acid.
What is the SMILES notation for 3-[(3'E,4'E)-5-chloro-6-hydroxy-5'-oxo-3',4'-bis(prop-2-enylidene)spiro[3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene-10,2'-oxolane]-7-yl]propanoic acid?
The canonical SMILES for 3-[(3'E,4'E)-5-chloro-6-hydroxy-5'-oxo-3',4'-bis(prop-2-enylidene)spiro[3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene-10,2'-oxolane]-7-yl]propanoic acid is C=C/C=C1/C(=O)OC2(/C1=C/C=C)c1cc(CCC(=O)O)c(O)c(Cl)c1Oc1c2cc2c3c1CCCN3CCC2.
What is the InChIKey of 3-[(3'E,4'E)-5-chloro-6-hydroxy-5'-oxo-3',4'-bis(prop-2-enylidene)spiro[3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene-10,2'-oxolane]-7-yl]propanoic acid?
The InChIKey is XTPSKZLJXXFLPG-KBUNWPLASA-N. The full InChI is InChI=1S/C31H28ClNO6/c1-3-7-19-21(8-4-2)31(39-30(19)37)22-15-17-9-5-13-33-14-6-10-20(26(17)33)28(22)38-29-23(31)16-18(11-12-24(34)35)27(36)25(29)32/h3-4,7-8,15-16,36H,1-2,5-6,9-14H2,(H,34,35)/b19-7+,21-8+.
What are the key properties of 3-[(3'E,4'E)-5-chloro-6-hydroxy-5'-oxo-3',4'-bis(prop-2-enylidene)spiro[3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene-10,2'-oxolane]-7-yl]propanoic acid?
3-[(3'E,4'E)-5-chloro-6-hydroxy-5'-oxo-3',4'-bis(prop-2-enylidene)spiro[3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene-10,2'-oxolane]-7-yl]propanoic acid has a molecular weight of 546.02 g/mol, XLogP of 5.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3'E,4'E)-5-chloro-6-hydroxy-5'-oxo-3',4'-bis(prop-2-enylidene)spiro[3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene-10,2'-oxolane]-7-yl]propanoic acid is sourced from PubChem (CID 143188245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).