ethane;4,4,18,21,21-pentamethyl-3-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),5,8,10,12,15(20),16,18-nonaene;5,5,18,21,21-pentamethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene

C58H72O2 — CID 160710445

About ethane;4,4,18,21,21-pentamethyl-3-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),5,8,10,12,15(20),16,18-nonaene;5,5,18,21,21-pentamethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene

ethane;4,4,18,21,21-pentamethyl-3-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),5,8,10,12,15(20),16,18-nonaene;5,5,18,21,21-pentamethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene (PubChem CID 160710445) has the molecular formula C58H72O2 and a molecular weight of 801.21 g/mol. Its IUPAC name is ethane;4,4,18,21,21-pentamethyl-3-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),5,8,10,12,15(20),16,18-nonaene;5,5,18,21,21-pentamethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: ethane;4,4,18,21,21-pentamethyl-3-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),5,8,10,12,15(20),16,18-nonaene;5,5,18,21,21-pentamethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene
• PubChem CID: 160710445
• Molecular Formula: C58H72O2
• Molecular Weight: 801.21 g/mol
• Exact Mass: 800.55
• IUPAC Name: ethane;4,4,18,21,21-pentamethyl-3-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),5,8,10,12,15(20),16,18-nonaene;5,5,18,21,21-pentamethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene
• SMILES: CC.CC.CC.CC.Cc1ccc2c(c1)C(C)(C)c1c3c(c4ccccc4c1-2)C=CC(C)(C)O3.Cc1ccc2c(c1)C(C)(C)c1c3c(c4ccccc4c1-2)OC(C)(C)C=C3
• InChI: InChI=1S/2C25H24O.4C2H6/c1-15-10-11-19-20(14-15)25(4,5)22-21(19)17-9-7-6-8-16(17)18-12-13-24(2,3)26-23(18)22;1-15-10-11-18-20(14-15)25(4,5)22-19-12-13-24(2,3)26-23(19)17-9-7-6-8-16(17)21(18)22;4*1-2/h2*6-14H,1-5H3;4*1-2H3
• InChIKey: RRUCMSQNAGVWPV-UHFFFAOYSA-N
• XLogP: 17.38
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.21
LogP ≤ 5	17.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of ethane;4,4,18,21,21-pentamethyl-3-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),5,8,10,12,15(20),16,18-nonaene;5,5,18,21,21-pentamethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene?

The IUPAC name of ethane;4,4,18,21,21-pentamethyl-3-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),5,8,10,12,15(20),16,18-nonaene;5,5,18,21,21-pentamethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene (CID 160710445) is ethane;4,4,18,21,21-pentamethyl-3-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),5,8,10,12,15(20),16,18-nonaene;5,5,18,21,21-pentamethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene.

What is the SMILES notation for ethane;4,4,18,21,21-pentamethyl-3-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),5,8,10,12,15(20),16,18-nonaene;5,5,18,21,21-pentamethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene?

The canonical SMILES for ethane;4,4,18,21,21-pentamethyl-3-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),5,8,10,12,15(20),16,18-nonaene;5,5,18,21,21-pentamethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene is CC.CC.CC.CC.Cc1ccc2c(c1)C(C)(C)c1c3c(c4ccccc4c1-2)C=CC(C)(C)O3.Cc1ccc2c(c1)C(C)(C)c1c3c(c4ccccc4c1-2)OC(C)(C)C=C3.

What is the InChIKey of ethane;4,4,18,21,21-pentamethyl-3-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),5,8,10,12,15(20),16,18-nonaene;5,5,18,21,21-pentamethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene?

The InChIKey is RRUCMSQNAGVWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H24O.4C2H6/c1-15-10-11-19-20(14-15)25(4,5)22-21(19)17-9-7-6-8-16(17)18-12-13-24(2,3)26-23(18)22;1-15-10-11-18-20(14-15)25(4,5)22-19-12-13-24(2,3)26-23(19)17-9-7-6-8-16(17)21(18)22;4*1-2/h2*6-14H,1-5H3;4*1-2H3.

What are the key properties of ethane;4,4,18,21,21-pentamethyl-3-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),5,8,10,12,15(20),16,18-nonaene;5,5,18,21,21-pentamethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene?

ethane;4,4,18,21,21-pentamethyl-3-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),5,8,10,12,15(20),16,18-nonaene;5,5,18,21,21-pentamethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene has a molecular weight of 801.21 g/mol, XLogP of 17.38, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;4,4,18,21,21-pentamethyl-3-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),5,8,10,12,15(20),16,18-nonaene;5,5,18,21,21-pentamethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene is sourced from PubChem (CID 160710445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).