ethane;1-O-methyl 5-O-[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2,2,4,4-tetramethylpentanedioate

C41H72O5 — CID 155713390

About ethane;1-O-methyl 5-O-[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2,2,4,4-tetramethylpentanedioate

ethane;1-O-methyl 5-O-[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2,2,4,4-tetramethylpentanedioate (PubChem CID 155713390) has the molecular formula C41H72O5 and a molecular weight of 645.02 g/mol. Its IUPAC name is ethane;1-O-methyl 5-O-[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2,2,4,4-tetramethylpentanedioate.

Molecular Properties

• Compound Name: ethane;1-O-methyl 5-O-[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2,2,4,4-tetramethylpentanedioate
• PubChem CID: 155713390
• Molecular Formula: C41H72O5
• Molecular Weight: 645.02 g/mol
• Exact Mass: 644.54
• IUPAC Name: ethane;1-O-methyl 5-O-[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2,2,4,4-tetramethylpentanedioate
• SMILES: CC.COC(=O)C(C)(C)CC(C)(C)C(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
• InChI: InChI=1S/C39H66O5.C2H6/c1-26(2)17-14-18-27(3)19-15-20-28(4)21-16-23-39(12)24-22-32-31(7)33(29(5)30(6)34(32)44-39)43-36(41)38(10,11)25-37(8,9)35(40)42-13;1-2/h26-28H,14-25H2,1-13H3;1-2H3/t27-,28-,39-;/m1./s1
• InChIKey: RBNIFTACGAGPGX-DHYYMQMOSA-N
• XLogP: 11.68
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.02
LogP ≤ 5	11.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;1-O-methyl 5-O-[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2,2,4,4-tetramethylpentanedioate?

The IUPAC name of ethane;1-O-methyl 5-O-[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2,2,4,4-tetramethylpentanedioate (CID 155713390) is ethane;1-O-methyl 5-O-[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2,2,4,4-tetramethylpentanedioate.

What is the SMILES notation for ethane;1-O-methyl 5-O-[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2,2,4,4-tetramethylpentanedioate?

The canonical SMILES for ethane;1-O-methyl 5-O-[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2,2,4,4-tetramethylpentanedioate is CC.COC(=O)C(C)(C)CC(C)(C)C(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2.

What is the InChIKey of ethane;1-O-methyl 5-O-[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2,2,4,4-tetramethylpentanedioate?

The InChIKey is RBNIFTACGAGPGX-DHYYMQMOSA-N. The full InChI is InChI=1S/C39H66O5.C2H6/c1-26(2)17-14-18-27(3)19-15-20-28(4)21-16-23-39(12)24-22-32-31(7)33(29(5)30(6)34(32)44-39)43-36(41)38(10,11)25-37(8,9)35(40)42-13;1-2/h26-28H,14-25H2,1-13H3;1-2H3/t27-,28-,39-;/m1./s1.

What are the key properties of ethane;1-O-methyl 5-O-[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2,2,4,4-tetramethylpentanedioate?

ethane;1-O-methyl 5-O-[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2,2,4,4-tetramethylpentanedioate has a molecular weight of 645.02 g/mol, XLogP of 11.68, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;1-O-methyl 5-O-[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2,2,4,4-tetramethylpentanedioate is sourced from PubChem (CID 155713390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).