[butanoyl-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl] 2-(2-methoxyethoxy)ethyl carbonate

C17H29NO12 — CID 156656662

IUPAC[butanoyl-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl] 2-(2-methoxyethoxy)ethyl carbonate
SMILESCCCC(=O)N(C(=O)OC(=O)OCCOCCOC)[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C17H29NO12/c1-3-4-11(20)18(12-14(22)13(21)10(9-19)29-15(12)23)16(24)30-17(25)28-8-7-27-6-5-26-2/h10,12-15,19,21-23H,3-9H2,1-2H3/t10-,12-,13-,14-,15?/m1/s1
InChIKeyOSOUCHKAJVPYJZ-RKHBJWJHSA-N
MW439.41 g/mol
LogP-1.65
Rot. Bonds10

About [butanoyl-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl] 2-(2-methoxyethoxy)ethyl carbonate

[butanoyl-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl] 2-(2-methoxyethoxy)ethyl carbonate (PubChem CID 156656662) has the molecular formula C17H29NO12 and a molecular weight of 439.41 g/mol. Its IUPAC name is [butanoyl-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl] 2-(2-methoxyethoxy)ethyl carbonate.

Molecular Properties

Compound Name[butanoyl-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl] 2-(2-methoxyethoxy)ethyl carbonate
PubChem CID156656662
Molecular FormulaC17H29NO12
Molecular Weight439.41 g/mol
Exact Mass439.17
IUPAC Name[butanoyl-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl] 2-(2-methoxyethoxy)ethyl carbonate
SMILESCCCC(=O)N(C(=O)OC(=O)OCCOCCOC)[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C17H29NO12/c1-3-4-11(20)18(12-14(22)13(21)10(9-19)29-15(12)23)16(24)30-17(25)28-8-7-27-6-5-26-2/h10,12-15,19,21-23H,3-9H2,1-2H3/t10-,12-,13-,14-,15?/m1/s1
InChIKeyOSOUCHKAJVPYJZ-RKHBJWJHSA-N
XLogP-1.65
TPSA181.52 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.41
LogP ≤ 5-1.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [butanoyl-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl] 2-(2-methoxyethoxy)ethyl carbonate?
The IUPAC name of [butanoyl-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl] 2-(2-methoxyethoxy)ethyl carbonate (CID 156656662) is [butanoyl-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl] 2-(2-methoxyethoxy)ethyl carbonate.
What is the SMILES notation for [butanoyl-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl] 2-(2-methoxyethoxy)ethyl carbonate?
The canonical SMILES for [butanoyl-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl] 2-(2-methoxyethoxy)ethyl carbonate is CCCC(=O)N(C(=O)OC(=O)OCCOCCOC)[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of [butanoyl-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl] 2-(2-methoxyethoxy)ethyl carbonate?
The InChIKey is OSOUCHKAJVPYJZ-RKHBJWJHSA-N. The full InChI is InChI=1S/C17H29NO12/c1-3-4-11(20)18(12-14(22)13(21)10(9-19)29-15(12)23)16(24)30-17(25)28-8-7-27-6-5-26-2/h10,12-15,19,21-23H,3-9H2,1-2H3/t10-,12-,13-,14-,15?/m1/s1.
What are the key properties of [butanoyl-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl] 2-(2-methoxyethoxy)ethyl carbonate?
[butanoyl-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl] 2-(2-methoxyethoxy)ethyl carbonate has a molecular weight of 439.41 g/mol, XLogP of -1.65, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [butanoyl-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl] 2-(2-methoxyethoxy)ethyl carbonate is sourced from PubChem (CID 156656662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).