ethyl 3-ethyl-4-[[3-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]-2,6-dimethylphenyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate

C35H42O6 — CID 123900771

About ethyl 3-ethyl-4-[[3-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]-2,6-dimethylphenyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate

ethyl 3-ethyl-4-[[3-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]-2,6-dimethylphenyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate (PubChem CID 123900771) has the molecular formula C35H42O6 and a molecular weight of 558.72 g/mol. Its IUPAC name is ethyl 3-ethyl-4-[[3-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]-2,6-dimethylphenyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-ethyl-4-[[3-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]-2,6-dimethylphenyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate
• PubChem CID: 123900771
• Molecular Formula: C35H42O6
• Molecular Weight: 558.72 g/mol
• Exact Mass: 558.30
• IUPAC Name: ethyl 3-ethyl-4-[[3-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]-2,6-dimethylphenyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate
• SMILES: CCOC(=O)C1C2Cc3cc(OCc4cccc(-c5c(C)cc(OCC(C)(CO)CO)cc5C)c4)c(CC)cc3C21
• InChI: InChI=1S/C35H42O6/c1-6-24-14-28-26(15-29-32(28)33(29)34(38)39-7-2)16-30(24)40-17-23-9-8-10-25(13-23)31-21(3)11-27(12-22(31)4)41-20-35(5,18-36)19-37/h8-14,16,29,32-33,36-37H,6-7,15,17-20H2,1-5H3
• InChIKey: NTPROUPIYNXHOK-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 85.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.72
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethyl-4-[[3-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]-2,6-dimethylphenyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate?

The IUPAC name of ethyl 3-ethyl-4-[[3-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]-2,6-dimethylphenyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate (CID 123900771) is ethyl 3-ethyl-4-[[3-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]-2,6-dimethylphenyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate.

What is the SMILES notation for ethyl 3-ethyl-4-[[3-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]-2,6-dimethylphenyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate?

The canonical SMILES for ethyl 3-ethyl-4-[[3-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]-2,6-dimethylphenyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate is CCOC(=O)C1C2Cc3cc(OCc4cccc(-c5c(C)cc(OCC(C)(CO)CO)cc5C)c4)c(CC)cc3C21.

What is the InChIKey of ethyl 3-ethyl-4-[[3-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]-2,6-dimethylphenyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate?

The InChIKey is NTPROUPIYNXHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42O6/c1-6-24-14-28-26(15-29-32(28)33(29)34(38)39-7-2)16-30(24)40-17-23-9-8-10-25(13-23)31-21(3)11-27(12-22(31)4)41-20-35(5,18-36)19-37/h8-14,16,29,32-33,36-37H,6-7,15,17-20H2,1-5H3.

What are the key properties of ethyl 3-ethyl-4-[[3-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]-2,6-dimethylphenyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate?

ethyl 3-ethyl-4-[[3-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]-2,6-dimethylphenyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate has a molecular weight of 558.72 g/mol, XLogP of 5.93, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-ethyl-4-[[3-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]-2,6-dimethylphenyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate is sourced from PubChem (CID 123900771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).