[5,5-bis(4-butoxyphenyl)-10-methoxy-1',1',5',5',11-pentamethylspiro[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-21,3'-cyclohexane]-18-yl]methanol

C52H60O5 — CID 164779259

About [5,5-bis(4-butoxyphenyl)-10-methoxy-1',1',5',5',11-pentamethylspiro[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-21,3'-cyclohexane]-18-yl]methanol

[5,5-bis(4-butoxyphenyl)-10-methoxy-1',1',5',5',11-pentamethylspiro[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-21,3'-cyclohexane]-18-yl]methanol (PubChem CID 164779259) has the molecular formula C52H60O5 and a molecular weight of 765.05 g/mol. Its IUPAC name is [5,5-bis(4-butoxyphenyl)-10-methoxy-1',1',5',5',11-pentamethylspiro[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-21,3'-cyclohexane]-18-yl]methanol.

Molecular Properties

• Compound Name: [5,5-bis(4-butoxyphenyl)-10-methoxy-1',1',5',5',11-pentamethylspiro[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-21,3'-cyclohexane]-18-yl]methanol
• PubChem CID: 164779259
• Molecular Formula: C52H60O5
• Molecular Weight: 765.05 g/mol
• Exact Mass: 764.44
• IUPAC Name: [5,5-bis(4-butoxyphenyl)-10-methoxy-1',1',5',5',11-pentamethylspiro[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-21,3'-cyclohexane]-18-yl]methanol
• SMILES: CCCCOc1ccc(C2(c3ccc(OCCCC)cc3)C=Cc3c4c(c5cc(C)c(OC)cc5c3O2)-c2ccc(CO)cc2C42CC(C)(C)CC(C)(C)C2)cc1
• InChI: InChI=1S/C52H60O5/c1-9-11-25-55-38-18-14-36(15-19-38)52(37-16-20-39(21-17-37)56-26-12-10-2)24-23-41-47-46(42-27-34(3)45(54-8)29-43(42)48(41)57-52)40-22-13-35(30-53)28-44(40)51(47)32-49(4,5)31-50(6,7)33-51/h13-24,27-29,53H,9-12,25-26,30-33H2,1-8H3
• InChIKey: NCCCDKGIUXENOP-UHFFFAOYSA-N
• XLogP: 12.86
• TPSA: 57.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.05
LogP ≤ 5	12.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5,5-bis(4-butoxyphenyl)-10-methoxy-1',1',5',5',11-pentamethylspiro[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-21,3'-cyclohexane]-18-yl]methanol?

The IUPAC name of [5,5-bis(4-butoxyphenyl)-10-methoxy-1',1',5',5',11-pentamethylspiro[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-21,3'-cyclohexane]-18-yl]methanol (CID 164779259) is [5,5-bis(4-butoxyphenyl)-10-methoxy-1',1',5',5',11-pentamethylspiro[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-21,3'-cyclohexane]-18-yl]methanol.

What is the SMILES notation for [5,5-bis(4-butoxyphenyl)-10-methoxy-1',1',5',5',11-pentamethylspiro[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-21,3'-cyclohexane]-18-yl]methanol?

The canonical SMILES for [5,5-bis(4-butoxyphenyl)-10-methoxy-1',1',5',5',11-pentamethylspiro[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-21,3'-cyclohexane]-18-yl]methanol is CCCCOc1ccc(C2(c3ccc(OCCCC)cc3)C=Cc3c4c(c5cc(C)c(OC)cc5c3O2)-c2ccc(CO)cc2C42CC(C)(C)CC(C)(C)C2)cc1.

What is the InChIKey of [5,5-bis(4-butoxyphenyl)-10-methoxy-1',1',5',5',11-pentamethylspiro[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-21,3'-cyclohexane]-18-yl]methanol?

The InChIKey is NCCCDKGIUXENOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H60O5/c1-9-11-25-55-38-18-14-36(15-19-38)52(37-16-20-39(21-17-37)56-26-12-10-2)24-23-41-47-46(42-27-34(3)45(54-8)29-43(42)48(41)57-52)40-22-13-35(30-53)28-44(40)51(47)32-49(4,5)31-50(6,7)33-51/h13-24,27-29,53H,9-12,25-26,30-33H2,1-8H3.

What are the key properties of [5,5-bis(4-butoxyphenyl)-10-methoxy-1',1',5',5',11-pentamethylspiro[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-21,3'-cyclohexane]-18-yl]methanol?

[5,5-bis(4-butoxyphenyl)-10-methoxy-1',1',5',5',11-pentamethylspiro[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-21,3'-cyclohexane]-18-yl]methanol has a molecular weight of 765.05 g/mol, XLogP of 12.86, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5,5-bis(4-butoxyphenyl)-10-methoxy-1',1',5',5',11-pentamethylspiro[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-21,3'-cyclohexane]-18-yl]methanol is sourced from PubChem (CID 164779259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).