N-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(5-methyl-4-oxohex-5-enoxy)ethoxy]oxan-3-yl]acetamide

C17H29NO8 — CID 157364198

IUPACN-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(5-methyl-4-oxohex-5-enoxy)ethoxy]oxan-3-yl]acetamide
SMILESC=C(C)C(=O)CCCOCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1NC(C)=O
InChIInChI=1S/C17H29NO8/c1-10(2)12(21)5-4-6-24-7-8-25-17-14(18-11(3)20)16(23)15(22)13(9-19)26-17/h13-17,19,22-23H,1,4-9H2,2-3H3,(H,18,20)/t13?,14?,15-,16+,17+/m0/s1
InChIKeyAHSYANHBVOPIAK-IRKLFDGPSA-N
MW375.42 g/mol
LogP-1.11
Rot. Bonds11

About N-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(5-methyl-4-oxohex-5-enoxy)ethoxy]oxan-3-yl]acetamide

N-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(5-methyl-4-oxohex-5-enoxy)ethoxy]oxan-3-yl]acetamide (PubChem CID 157364198) has the molecular formula C17H29NO8 and a molecular weight of 375.42 g/mol. Its IUPAC name is N-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(5-methyl-4-oxohex-5-enoxy)ethoxy]oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(5-methyl-4-oxohex-5-enoxy)ethoxy]oxan-3-yl]acetamide
PubChem CID157364198
Molecular FormulaC17H29NO8
Molecular Weight375.42 g/mol
Exact Mass375.19
IUPAC NameN-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(5-methyl-4-oxohex-5-enoxy)ethoxy]oxan-3-yl]acetamide
SMILESC=C(C)C(=O)CCCOCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1NC(C)=O
InChIInChI=1S/C17H29NO8/c1-10(2)12(21)5-4-6-24-7-8-25-17-14(18-11(3)20)16(23)15(22)13(9-19)26-17/h13-17,19,22-23H,1,4-9H2,2-3H3,(H,18,20)/t13?,14?,15-,16+,17+/m0/s1
InChIKeyAHSYANHBVOPIAK-IRKLFDGPSA-N
XLogP-1.11
TPSA134.55 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 5-1.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2R,5R)-2-[2-[2-[2-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 156737513
N-[2-[2-[2-[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 123986037
3-[2-[2-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propanoic acid
CID 99719003
N-[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(2-propoxyethoxy)ethoxy]oxan-3-yl]acetamide
CID 169238857
N-[(3R,4R,5S,6R)-2-(2-ethoxyethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 174993947
N-[(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-[2-[2-[2-[2-(10-sulfanyldecoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]oxan-3-yl]acetamide
CID 88559411
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]oxan-3-yl]acetamide
CID 129107592
N-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-propoxyoxan-3-yl]acetamide
CID 118054664
N-[(3S,4R,5R)-2-[2-[2-[2-[2-[2-[2-[(3S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl-methylamino]ethoxy]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 153461722
N-[2-[2-[2-[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-2-methylpropoxy]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 76649211
N-[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-3-ethoxypropanamide
CID 171593259
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]oxan-3-yl]acetamide
CID 125033053

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(5-methyl-4-oxohex-5-enoxy)ethoxy]oxan-3-yl]acetamide?
The IUPAC name of N-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(5-methyl-4-oxohex-5-enoxy)ethoxy]oxan-3-yl]acetamide (CID 157364198) is N-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(5-methyl-4-oxohex-5-enoxy)ethoxy]oxan-3-yl]acetamide.
What is the SMILES notation for N-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(5-methyl-4-oxohex-5-enoxy)ethoxy]oxan-3-yl]acetamide?
The canonical SMILES for N-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(5-methyl-4-oxohex-5-enoxy)ethoxy]oxan-3-yl]acetamide is C=C(C)C(=O)CCCOCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1NC(C)=O.
What is the InChIKey of N-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(5-methyl-4-oxohex-5-enoxy)ethoxy]oxan-3-yl]acetamide?
The InChIKey is AHSYANHBVOPIAK-IRKLFDGPSA-N. The full InChI is InChI=1S/C17H29NO8/c1-10(2)12(21)5-4-6-24-7-8-25-17-14(18-11(3)20)16(23)15(22)13(9-19)26-17/h13-17,19,22-23H,1,4-9H2,2-3H3,(H,18,20)/t13?,14?,15-,16+,17+/m0/s1.
What are the key properties of N-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(5-methyl-4-oxohex-5-enoxy)ethoxy]oxan-3-yl]acetamide?
N-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(5-methyl-4-oxohex-5-enoxy)ethoxy]oxan-3-yl]acetamide has a molecular weight of 375.42 g/mol, XLogP of -1.11, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(5-methyl-4-oxohex-5-enoxy)ethoxy]oxan-3-yl]acetamide is sourced from PubChem (CID 157364198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).