ethane;(3R,5R)-3-ethyl-5-hydroxy-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-9-methyldecan-2-one;(1R)-2-methylcyclopentan-1-ol

C33H60O6 — CID 143053858

About ethane;(3R,5R)-3-ethyl-5-hydroxy-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-9-methyldecan-2-one;(1R)-2-methylcyclopentan-1-ol

ethane;(3R,5R)-3-ethyl-5-hydroxy-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-9-methyldecan-2-one;(1R)-2-methylcyclopentan-1-ol (PubChem CID 143053858) has the molecular formula C33H60O6 and a molecular weight of 552.84 g/mol. Its IUPAC name is ethane;(3R,5R)-3-ethyl-5-hydroxy-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-9-methyldecan-2-one;(1R)-2-methylcyclopentan-1-ol.

Molecular Properties

• Compound Name: ethane;(3R,5R)-3-ethyl-5-hydroxy-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-9-methyldecan-2-one;(1R)-2-methylcyclopentan-1-ol
• PubChem CID: 143053858
• Molecular Formula: C33H60O6
• Molecular Weight: 552.84 g/mol
• Exact Mass: 552.44
• IUPAC Name: ethane;(3R,5R)-3-ethyl-5-hydroxy-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-9-methyldecan-2-one;(1R)-2-methylcyclopentan-1-ol
• SMILES: CC.CC1CCC[C@H]1O.CC[C@H](C[C@H](O)CCC(Cc1ccc(OC)c(OCCCOC)c1)C(C)C)C(C)=O
• InChI: InChI=1S/C25H42O5.C6H12O.C2H6/c1-7-21(19(4)26)17-23(27)11-10-22(18(2)3)15-20-9-12-24(29-6)25(16-20)30-14-8-13-28-5;1-5-3-2-4-6(5)7;1-2/h9,12,16,18,21-23,27H,7-8,10-11,13-15,17H2,1-6H3;5-7H,2-4H2,1H3;1-2H3/t21-,22?,23-;5?,6-;/m11./s1
• InChIKey: UPADQXYLNUMKMH-DMKXMKCYSA-N
• XLogP: 7.27
• TPSA: 85.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.84
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;(3R,5R)-3-ethyl-5-hydroxy-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-9-methyldecan-2-one;(1R)-2-methylcyclopentan-1-ol?

The IUPAC name of ethane;(3R,5R)-3-ethyl-5-hydroxy-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-9-methyldecan-2-one;(1R)-2-methylcyclopentan-1-ol (CID 143053858) is ethane;(3R,5R)-3-ethyl-5-hydroxy-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-9-methyldecan-2-one;(1R)-2-methylcyclopentan-1-ol.

What is the SMILES notation for ethane;(3R,5R)-3-ethyl-5-hydroxy-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-9-methyldecan-2-one;(1R)-2-methylcyclopentan-1-ol?

The canonical SMILES for ethane;(3R,5R)-3-ethyl-5-hydroxy-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-9-methyldecan-2-one;(1R)-2-methylcyclopentan-1-ol is CC.CC1CCC[C@H]1O.CC[C@H](C[C@H](O)CCC(Cc1ccc(OC)c(OCCCOC)c1)C(C)C)C(C)=O.

What is the InChIKey of ethane;(3R,5R)-3-ethyl-5-hydroxy-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-9-methyldecan-2-one;(1R)-2-methylcyclopentan-1-ol?

The InChIKey is UPADQXYLNUMKMH-DMKXMKCYSA-N. The full InChI is InChI=1S/C25H42O5.C6H12O.C2H6/c1-7-21(19(4)26)17-23(27)11-10-22(18(2)3)15-20-9-12-24(29-6)25(16-20)30-14-8-13-28-5;1-5-3-2-4-6(5)7;1-2/h9,12,16,18,21-23,27H,7-8,10-11,13-15,17H2,1-6H3;5-7H,2-4H2,1H3;1-2H3/t21-,22?,23-;5?,6-;/m11./s1.

What are the key properties of ethane;(3R,5R)-3-ethyl-5-hydroxy-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-9-methyldecan-2-one;(1R)-2-methylcyclopentan-1-ol?

ethane;(3R,5R)-3-ethyl-5-hydroxy-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-9-methyldecan-2-one;(1R)-2-methylcyclopentan-1-ol has a molecular weight of 552.84 g/mol, XLogP of 7.27, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(3R,5R)-3-ethyl-5-hydroxy-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-9-methyldecan-2-one;(1R)-2-methylcyclopentan-1-ol is sourced from PubChem (CID 143053858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).