[(6S,7R)-7-amino-5,6-diethyl-3,4,4,5,6-pentamethyloctoxy]methanol

C18H39NO2 — CID 89315775

IUPAC[(6S,7R)-7-amino-5,6-diethyl-3,4,4,5,6-pentamethyloctoxy]methanol
SMILESCCC(C)(C(C)(C)C(C)CCOCO)[C@](C)(CC)[C@@H](C)N
InChIInChI=1S/C18H39NO2/c1-9-17(7,15(4)19)18(8,10-2)16(5,6)14(3)11-12-21-13-20/h14-15,20H,9-13,19H2,1-8H3/t14?,15-,17-,18?/m1/s1
InChIKeyNFTGMUOGPZDILI-CQDXFGNVSA-N
MW301.52 g/mol
LogP4.18
Rot. Bonds10

About [(6S,7R)-7-amino-5,6-diethyl-3,4,4,5,6-pentamethyloctoxy]methanol

[(6S,7R)-7-amino-5,6-diethyl-3,4,4,5,6-pentamethyloctoxy]methanol (PubChem CID 89315775) has the molecular formula C18H39NO2 and a molecular weight of 301.52 g/mol. Its IUPAC name is [(6S,7R)-7-amino-5,6-diethyl-3,4,4,5,6-pentamethyloctoxy]methanol.

Molecular Properties

Compound Name[(6S,7R)-7-amino-5,6-diethyl-3,4,4,5,6-pentamethyloctoxy]methanol
PubChem CID89315775
Molecular FormulaC18H39NO2
Molecular Weight301.52 g/mol
Exact Mass301.30
IUPAC Name[(6S,7R)-7-amino-5,6-diethyl-3,4,4,5,6-pentamethyloctoxy]methanol
SMILESCCC(C)(C(C)(C)C(C)CCOCO)[C@](C)(CC)[C@@H](C)N
InChIInChI=1S/C18H39NO2/c1-9-17(7,15(4)19)18(8,10-2)16(5,6)14(3)11-12-21-13-20/h14-15,20H,9-13,19H2,1-8H3/t14?,15-,17-,18?/m1/s1
InChIKeyNFTGMUOGPZDILI-CQDXFGNVSA-N
XLogP4.18
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.52
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(6S,7R)-7-amino-5,6-diethyl-3,4,4,5,6-pentamethyloctoxy]methanol?
The IUPAC name of [(6S,7R)-7-amino-5,6-diethyl-3,4,4,5,6-pentamethyloctoxy]methanol (CID 89315775) is [(6S,7R)-7-amino-5,6-diethyl-3,4,4,5,6-pentamethyloctoxy]methanol.
What is the SMILES notation for [(6S,7R)-7-amino-5,6-diethyl-3,4,4,5,6-pentamethyloctoxy]methanol?
The canonical SMILES for [(6S,7R)-7-amino-5,6-diethyl-3,4,4,5,6-pentamethyloctoxy]methanol is CCC(C)(C(C)(C)C(C)CCOCO)[C@](C)(CC)[C@@H](C)N.
What is the InChIKey of [(6S,7R)-7-amino-5,6-diethyl-3,4,4,5,6-pentamethyloctoxy]methanol?
The InChIKey is NFTGMUOGPZDILI-CQDXFGNVSA-N. The full InChI is InChI=1S/C18H39NO2/c1-9-17(7,15(4)19)18(8,10-2)16(5,6)14(3)11-12-21-13-20/h14-15,20H,9-13,19H2,1-8H3/t14?,15-,17-,18?/m1/s1.
What are the key properties of [(6S,7R)-7-amino-5,6-diethyl-3,4,4,5,6-pentamethyloctoxy]methanol?
[(6S,7R)-7-amino-5,6-diethyl-3,4,4,5,6-pentamethyloctoxy]methanol has a molecular weight of 301.52 g/mol, XLogP of 4.18, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,7R)-7-amino-5,6-diethyl-3,4,4,5,6-pentamethyloctoxy]methanol is sourced from PubChem (CID 89315775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).