12-[(4R,5R)-2-tert-butyl-5-(12-hydroxy-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-2-methyl-1,3-dioxolan-4-yl]pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-ol;difluorotitanium

C50H40F2O4Ti — CID 135082633

About 12-[(4R,5R)-2-tert-butyl-5-(12-hydroxy-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-2-methyl-1,3-dioxolan-4-yl]pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-ol;difluorotitanium

12-[(4R,5R)-2-tert-butyl-5-(12-hydroxy-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-2-methyl-1,3-dioxolan-4-yl]pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-ol;difluorotitanium (PubChem CID 135082633) has the molecular formula C50H40F2O4Ti and a molecular weight of 790.73 g/mol. Its IUPAC name is 12-[(4R,5R)-2-tert-butyl-5-(12-hydroxy-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-2-methyl-1,3-dioxolan-4-yl]pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-ol;difluorotitanium.

Molecular Properties

• Compound Name: 12-[(4R,5R)-2-tert-butyl-5-(12-hydroxy-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-2-methyl-1,3-dioxolan-4-yl]pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-ol;difluorotitanium
• PubChem CID: 135082633
• Molecular Formula: C50H40F2O4Ti
• Molecular Weight: 790.73 g/mol
• Exact Mass: 790.24
• IUPAC Name: 12-[(4R,5R)-2-tert-butyl-5-(12-hydroxy-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-2-methyl-1,3-dioxolan-4-yl]pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-ol;difluorotitanium
• SMILES: CC(C)(C)C1(C)O[C@@H](C2(O)c3ccc4ccccc4c3-c3c2ccc2ccccc32)[C@H](C2(O)c3ccc4ccccc4c3-c3c2ccc2ccccc32)O1.F[Ti]F
• InChI: InChI=1S/C50H40O4.2FH.Ti/c1-47(2,3)48(4)53-45(49(51)37-25-21-29-13-5-9-17-33(29)41(37)42-34-18-10-6-14-30(34)22-26-38(42)49)46(54-48)50(52)39-27-23-31-15-7-11-19-35(31)43(39)44-36-20-12-8-16-32(36)24-28-40(44)50;;;/h5-28,45-46,51-52H,1-4H3;2*1H;/q;;;+2/p-2/t45-,46-;;;/m1.../s1
• InChIKey: AURCXCOPKRKBRE-IMJOKYADSA-L
• XLogP: 11.82
• TPSA: 58.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.73
LogP ≤ 5	11.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 12-[(4R,5R)-2-tert-butyl-5-(12-hydroxy-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-2-methyl-1,3-dioxolan-4-yl]pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-ol;difluorotitanium?

The IUPAC name of 12-[(4R,5R)-2-tert-butyl-5-(12-hydroxy-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-2-methyl-1,3-dioxolan-4-yl]pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-ol;difluorotitanium (CID 135082633) is 12-[(4R,5R)-2-tert-butyl-5-(12-hydroxy-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-2-methyl-1,3-dioxolan-4-yl]pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-ol;difluorotitanium.

What is the SMILES notation for 12-[(4R,5R)-2-tert-butyl-5-(12-hydroxy-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-2-methyl-1,3-dioxolan-4-yl]pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-ol;difluorotitanium?

The canonical SMILES for 12-[(4R,5R)-2-tert-butyl-5-(12-hydroxy-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-2-methyl-1,3-dioxolan-4-yl]pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-ol;difluorotitanium is CC(C)(C)C1(C)O[C@@H](C2(O)c3ccc4ccccc4c3-c3c2ccc2ccccc32)[C@H](C2(O)c3ccc4ccccc4c3-c3c2ccc2ccccc32)O1.F[Ti]F.

What is the InChIKey of 12-[(4R,5R)-2-tert-butyl-5-(12-hydroxy-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-2-methyl-1,3-dioxolan-4-yl]pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-ol;difluorotitanium?

The InChIKey is AURCXCOPKRKBRE-IMJOKYADSA-L. The full InChI is InChI=1S/C50H40O4.2FH.Ti/c1-47(2,3)48(4)53-45(49(51)37-25-21-29-13-5-9-17-33(29)41(37)42-34-18-10-6-14-30(34)22-26-38(42)49)46(54-48)50(52)39-27-23-31-15-7-11-19-35(31)43(39)44-36-20-12-8-16-32(36)24-28-40(44)50;;;/h5-28,45-46,51-52H,1-4H3;2*1H;/q;;;+2/p-2/t45-,46-;;;/m1.../s1.

What are the key properties of 12-[(4R,5R)-2-tert-butyl-5-(12-hydroxy-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-2-methyl-1,3-dioxolan-4-yl]pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-ol;difluorotitanium?

12-[(4R,5R)-2-tert-butyl-5-(12-hydroxy-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-2-methyl-1,3-dioxolan-4-yl]pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-ol;difluorotitanium has a molecular weight of 790.73 g/mol, XLogP of 11.82, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[(4R,5R)-2-tert-butyl-5-(12-hydroxy-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-2-methyl-1,3-dioxolan-4-yl]pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-ol;difluorotitanium is sourced from PubChem (CID 135082633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).