6-[(2S,4S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-(7-methyl-6-oxooctoxy)oxan-2-yl]oxy-N-phenylhexanamide

C27H43NO8 — CID 59745764

IUPAC6-[(2S,4S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-(7-methyl-6-oxooctoxy)oxan-2-yl]oxy-N-phenylhexanamide
SMILESCC(C)C(=O)CCCCCO[C@@H]1C(CO)O[C@H](OCCCCCC(=O)Nc2ccccc2)C(O)[C@@H]1O
InChIInChI=1S/C27H43NO8/c1-19(2)21(30)14-8-4-10-16-34-26-22(18-29)36-27(25(33)24(26)32)35-17-11-5-9-15-23(31)28-20-12-6-3-7-13-20/h3,6-7,12-13,19,22,24-27,29,32-33H,4-5,8-11,14-18H2,1-2H3,(H,28,31)/t22?,24-,25?,26+,27-/m0/s1
InChIKeyKXAWEAMWAGYCJL-RGCAUWNHSA-N
MW509.64 g/mol
LogP2.81
Rot. Bonds17

About 6-[(2S,4S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-(7-methyl-6-oxooctoxy)oxan-2-yl]oxy-N-phenylhexanamide

6-[(2S,4S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-(7-methyl-6-oxooctoxy)oxan-2-yl]oxy-N-phenylhexanamide (PubChem CID 59745764) has the molecular formula C27H43NO8 and a molecular weight of 509.64 g/mol. Its IUPAC name is 6-[(2S,4S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-(7-methyl-6-oxooctoxy)oxan-2-yl]oxy-N-phenylhexanamide.

Molecular Properties

Compound Name6-[(2S,4S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-(7-methyl-6-oxooctoxy)oxan-2-yl]oxy-N-phenylhexanamide
PubChem CID59745764
Molecular FormulaC27H43NO8
Molecular Weight509.64 g/mol
Exact Mass509.30
IUPAC Name6-[(2S,4S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-(7-methyl-6-oxooctoxy)oxan-2-yl]oxy-N-phenylhexanamide
SMILESCC(C)C(=O)CCCCCO[C@@H]1C(CO)O[C@H](OCCCCCC(=O)Nc2ccccc2)C(O)[C@@H]1O
InChIInChI=1S/C27H43NO8/c1-19(2)21(30)14-8-4-10-16-34-26-22(18-29)36-27(25(33)24(26)32)35-17-11-5-9-15-23(31)28-20-12-6-3-7-13-20/h3,6-7,12-13,19,22,24-27,29,32-33H,4-5,8-11,14-18H2,1-2H3,(H,28,31)/t22?,24-,25?,26+,27-/m0/s1
InChIKeyKXAWEAMWAGYCJL-RGCAUWNHSA-N
XLogP2.81
TPSA134.55 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.64
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(2S,4S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-(7-methyl-6-oxooctoxy)oxan-2-yl]oxy-N-phenylhexanamide?
The IUPAC name of 6-[(2S,4S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-(7-methyl-6-oxooctoxy)oxan-2-yl]oxy-N-phenylhexanamide (CID 59745764) is 6-[(2S,4S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-(7-methyl-6-oxooctoxy)oxan-2-yl]oxy-N-phenylhexanamide.
What is the SMILES notation for 6-[(2S,4S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-(7-methyl-6-oxooctoxy)oxan-2-yl]oxy-N-phenylhexanamide?
The canonical SMILES for 6-[(2S,4S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-(7-methyl-6-oxooctoxy)oxan-2-yl]oxy-N-phenylhexanamide is CC(C)C(=O)CCCCCO[C@@H]1C(CO)O[C@H](OCCCCCC(=O)Nc2ccccc2)C(O)[C@@H]1O.
What is the InChIKey of 6-[(2S,4S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-(7-methyl-6-oxooctoxy)oxan-2-yl]oxy-N-phenylhexanamide?
The InChIKey is KXAWEAMWAGYCJL-RGCAUWNHSA-N. The full InChI is InChI=1S/C27H43NO8/c1-19(2)21(30)14-8-4-10-16-34-26-22(18-29)36-27(25(33)24(26)32)35-17-11-5-9-15-23(31)28-20-12-6-3-7-13-20/h3,6-7,12-13,19,22,24-27,29,32-33H,4-5,8-11,14-18H2,1-2H3,(H,28,31)/t22?,24-,25?,26+,27-/m0/s1.
What are the key properties of 6-[(2S,4S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-(7-methyl-6-oxooctoxy)oxan-2-yl]oxy-N-phenylhexanamide?
6-[(2S,4S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-(7-methyl-6-oxooctoxy)oxan-2-yl]oxy-N-phenylhexanamide has a molecular weight of 509.64 g/mol, XLogP of 2.81, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S,4S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-(7-methyl-6-oxooctoxy)oxan-2-yl]oxy-N-phenylhexanamide is sourced from PubChem (CID 59745764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).