1-[(2R,3R,5S)-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-3-methyl-1-[(Z)-2-methyl-3-oxoprop-1-enyl]urea

C14H24N2O6 — CID 121487154

IUPAC1-[(2R,3R,5S)-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-3-methyl-1-[(Z)-2-methyl-3-oxoprop-1-enyl]urea
SMILESCNC(=O)N(/C=C(/C)C=O)[C@@H]1O[C@H](CO)C[C@H]1OCCOC
InChIInChI=1S/C14H24N2O6/c1-10(8-17)7-16(14(19)15-2)13-12(21-5-4-20-3)6-11(9-18)22-13/h7-8,11-13,18H,4-6,9H2,1-3H3,(H,15,19)/b10-7-/t11-,12+,13+/m0/s1
InChIKeyPGAPWLPGRRJMGW-OXABKYMWSA-N
MW316.35 g/mol
LogP-0.13
Rot. Bonds8

About 1-[(2R,3R,5S)-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-3-methyl-1-[(Z)-2-methyl-3-oxoprop-1-enyl]urea

1-[(2R,3R,5S)-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-3-methyl-1-[(Z)-2-methyl-3-oxoprop-1-enyl]urea (PubChem CID 121487154) has the molecular formula C14H24N2O6 and a molecular weight of 316.35 g/mol. Its IUPAC name is 1-[(2R,3R,5S)-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-3-methyl-1-[(Z)-2-methyl-3-oxoprop-1-enyl]urea.

Molecular Properties

Compound Name1-[(2R,3R,5S)-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-3-methyl-1-[(Z)-2-methyl-3-oxoprop-1-enyl]urea
PubChem CID121487154
Molecular FormulaC14H24N2O6
Molecular Weight316.35 g/mol
Exact Mass316.16
IUPAC Name1-[(2R,3R,5S)-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-3-methyl-1-[(Z)-2-methyl-3-oxoprop-1-enyl]urea
SMILESCNC(=O)N(/C=C(/C)C=O)[C@@H]1O[C@H](CO)C[C@H]1OCCOC
InChIInChI=1S/C14H24N2O6/c1-10(8-17)7-16(14(19)15-2)13-12(21-5-4-20-3)6-11(9-18)22-13/h7-8,11-13,18H,4-6,9H2,1-3H3,(H,15,19)/b10-7-/t11-,12+,13+/m0/s1
InChIKeyPGAPWLPGRRJMGW-OXABKYMWSA-N
XLogP-0.13
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,5S)-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-3-methyl-1-[(Z)-2-methyl-3-oxoprop-1-enyl]urea?
The IUPAC name of 1-[(2R,3R,5S)-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-3-methyl-1-[(Z)-2-methyl-3-oxoprop-1-enyl]urea (CID 121487154) is 1-[(2R,3R,5S)-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-3-methyl-1-[(Z)-2-methyl-3-oxoprop-1-enyl]urea.
What is the SMILES notation for 1-[(2R,3R,5S)-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-3-methyl-1-[(Z)-2-methyl-3-oxoprop-1-enyl]urea?
The canonical SMILES for 1-[(2R,3R,5S)-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-3-methyl-1-[(Z)-2-methyl-3-oxoprop-1-enyl]urea is CNC(=O)N(/C=C(/C)C=O)[C@@H]1O[C@H](CO)C[C@H]1OCCOC.
What is the InChIKey of 1-[(2R,3R,5S)-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-3-methyl-1-[(Z)-2-methyl-3-oxoprop-1-enyl]urea?
The InChIKey is PGAPWLPGRRJMGW-OXABKYMWSA-N. The full InChI is InChI=1S/C14H24N2O6/c1-10(8-17)7-16(14(19)15-2)13-12(21-5-4-20-3)6-11(9-18)22-13/h7-8,11-13,18H,4-6,9H2,1-3H3,(H,15,19)/b10-7-/t11-,12+,13+/m0/s1.
What are the key properties of 1-[(2R,3R,5S)-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-3-methyl-1-[(Z)-2-methyl-3-oxoprop-1-enyl]urea?
1-[(2R,3R,5S)-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-3-methyl-1-[(Z)-2-methyl-3-oxoprop-1-enyl]urea has a molecular weight of 316.35 g/mol, XLogP of -0.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,5S)-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-3-methyl-1-[(Z)-2-methyl-3-oxoprop-1-enyl]urea is sourced from PubChem (CID 121487154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).