4-[4-(10,18-dimethoxy-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene-21,9'-bicyclo[3.3.1]nonane]-5-yl)phenyl]morpholine

C46H45NO4 — CID 20721578

About 4-[4-(10,18-dimethoxy-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene-21,9'-bicyclo[3.3.1]nonane]-5-yl)phenyl]morpholine

4-[4-(10,18-dimethoxy-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene-21,9'-bicyclo[3.3.1]nonane]-5-yl)phenyl]morpholine (PubChem CID 20721578) has the molecular formula C46H45NO4 and a molecular weight of 675.87 g/mol. Its IUPAC name is 4-[4-(10,18-dimethoxy-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene-21,9'-bicyclo[3.3.1]nonane]-5-yl)phenyl]morpholine.

Molecular Properties

• Compound Name: 4-[4-(10,18-dimethoxy-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene-21,9'-bicyclo[3.3.1]nonane]-5-yl)phenyl]morpholine
• PubChem CID: 20721578
• Molecular Formula: C46H45NO4
• Molecular Weight: 675.87 g/mol
• Exact Mass: 675.33
• IUPAC Name: 4-[4-(10,18-dimethoxy-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene-21,9'-bicyclo[3.3.1]nonane]-5-yl)phenyl]morpholine
• SMILES: COc1ccc2c(c1)C1(c3c4c(c5cc(OC)ccc5c3-2)OC(c2ccccc2)(c2ccc(N3CCOCC3)cc2)C=C4)C2CCCC1CCC2
• InChI: InChI=1S/C46H45NO4/c1-48-35-18-20-37-40(28-35)44-39(43-42(37)38-21-19-36(49-2)29-41(38)46(43)32-10-6-11-33(46)13-7-12-32)22-23-45(51-44,30-8-4-3-5-9-30)31-14-16-34(17-15-31)47-24-26-50-27-25-47/h3-5,8-9,14-23,28-29,32-33H,6-7,10-13,24-27H2,1-2H3
• InChIKey: DAYBZFCBBCMDMU-UHFFFAOYSA-N
• XLogP: 9.91
• TPSA: 40.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.87
LogP ≤ 5	9.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(10,18-dimethoxy-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene-21,9'-bicyclo[3.3.1]nonane]-5-yl)phenyl]morpholine?

The IUPAC name of 4-[4-(10,18-dimethoxy-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene-21,9'-bicyclo[3.3.1]nonane]-5-yl)phenyl]morpholine (CID 20721578) is 4-[4-(10,18-dimethoxy-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene-21,9'-bicyclo[3.3.1]nonane]-5-yl)phenyl]morpholine.

What is the SMILES notation for 4-[4-(10,18-dimethoxy-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene-21,9'-bicyclo[3.3.1]nonane]-5-yl)phenyl]morpholine?

The canonical SMILES for 4-[4-(10,18-dimethoxy-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene-21,9'-bicyclo[3.3.1]nonane]-5-yl)phenyl]morpholine is COc1ccc2c(c1)C1(c3c4c(c5cc(OC)ccc5c3-2)OC(c2ccccc2)(c2ccc(N3CCOCC3)cc2)C=C4)C2CCCC1CCC2.

What is the InChIKey of 4-[4-(10,18-dimethoxy-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene-21,9'-bicyclo[3.3.1]nonane]-5-yl)phenyl]morpholine?

The InChIKey is DAYBZFCBBCMDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H45NO4/c1-48-35-18-20-37-40(28-35)44-39(43-42(37)38-21-19-36(49-2)29-41(38)46(43)32-10-6-11-33(46)13-7-12-32)22-23-45(51-44,30-8-4-3-5-9-30)31-14-16-34(17-15-31)47-24-26-50-27-25-47/h3-5,8-9,14-23,28-29,32-33H,6-7,10-13,24-27H2,1-2H3.

What are the key properties of 4-[4-(10,18-dimethoxy-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene-21,9'-bicyclo[3.3.1]nonane]-5-yl)phenyl]morpholine?

4-[4-(10,18-dimethoxy-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene-21,9'-bicyclo[3.3.1]nonane]-5-yl)phenyl]morpholine has a molecular weight of 675.87 g/mol, XLogP of 9.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(10,18-dimethoxy-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene-21,9'-bicyclo[3.3.1]nonane]-5-yl)phenyl]morpholine is sourced from PubChem (CID 20721578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).