2-[3'-(1-ethoxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl)-2',7-dihydroxy-4-(2-hydroxyethyl)-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal

C36H55NO5 — CID 162837827

About 2-[3'-(1-ethoxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl)-2',7-dihydroxy-4-(2-hydroxyethyl)-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal

2-[3'-(1-ethoxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl)-2',7-dihydroxy-4-(2-hydroxyethyl)-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal (PubChem CID 162837827) has the molecular formula C36H55NO5 and a molecular weight of 581.84 g/mol. Its IUPAC name is 2-[3'-(1-ethoxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl)-2',7-dihydroxy-4-(2-hydroxyethyl)-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal.

Molecular Properties

• Compound Name: 2-[3'-(1-ethoxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl)-2',7-dihydroxy-4-(2-hydroxyethyl)-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal
• PubChem CID: 162837827
• Molecular Formula: C36H55NO5
• Molecular Weight: 581.84 g/mol
• Exact Mass: 581.41
• IUPAC Name: 2-[3'-(1-ethoxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl)-2',7-dihydroxy-4-(2-hydroxyethyl)-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal
• SMILES: C=C(C=CC=C(COCC)C1CCC2(C1O)C1C(=C(C)C=O)C(C=CC1CCO)CC2(O)CCNC)CCC=C(C)C
• InChI: InChI=1S/C36H55NO5/c1-7-42-24-30(13-9-12-26(4)11-8-10-25(2)3)31-16-18-36(34(31)40)33-28(17-21-38)14-15-29(32(33)27(5)23-39)22-35(36,41)19-20-37-6/h9-10,12-15,23,28-29,31,33-34,37-38,40-41H,4,7-8,11,16-22,24H2,1-3,5-6H3
• InChIKey: SNYMARVRECXDLV-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 99.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.84
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3'-(1-ethoxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl)-2',7-dihydroxy-4-(2-hydroxyethyl)-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal?

The IUPAC name of 2-[3'-(1-ethoxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl)-2',7-dihydroxy-4-(2-hydroxyethyl)-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal (CID 162837827) is 2-[3'-(1-ethoxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl)-2',7-dihydroxy-4-(2-hydroxyethyl)-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal.

What is the SMILES notation for 2-[3'-(1-ethoxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl)-2',7-dihydroxy-4-(2-hydroxyethyl)-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal?

The canonical SMILES for 2-[3'-(1-ethoxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl)-2',7-dihydroxy-4-(2-hydroxyethyl)-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal is C=C(C=CC=C(COCC)C1CCC2(C1O)C1C(=C(C)C=O)C(C=CC1CCO)CC2(O)CCNC)CCC=C(C)C.

What is the InChIKey of 2-[3'-(1-ethoxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl)-2',7-dihydroxy-4-(2-hydroxyethyl)-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal?

The InChIKey is SNYMARVRECXDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H55NO5/c1-7-42-24-30(13-9-12-26(4)11-8-10-25(2)3)31-16-18-36(34(31)40)33-28(17-21-38)14-15-29(32(33)27(5)23-39)22-35(36,41)19-20-37-6/h9-10,12-15,23,28-29,31,33-34,37-38,40-41H,4,7-8,11,16-22,24H2,1-3,5-6H3.

What are the key properties of 2-[3'-(1-ethoxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl)-2',7-dihydroxy-4-(2-hydroxyethyl)-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal?

2-[3'-(1-ethoxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl)-2',7-dihydroxy-4-(2-hydroxyethyl)-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal has a molecular weight of 581.84 g/mol, XLogP of 5.63, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3'-(1-ethoxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl)-2',7-dihydroxy-4-(2-hydroxyethyl)-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal is sourced from PubChem (CID 162837827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).