1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oct-1-en-3-yloxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea

C18H30N2O6 — CID 121487185

IUPAC1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oct-1-en-3-yloxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea
SMILESC=CC(CCCCC)[C@@]1(N(/C=C\C=O)C(=O)NC)O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H30N2O6/c1-4-6-7-9-13(5-2)18(16(24)15(23)14(12-22)26-18)20(10-8-11-21)17(25)19-3/h5,8,10-11,13-16,22-24H,2,4,6-7,9,12H2,1,3H3,(H,19,25)/b10-8-/t13?,14-,15-,16-,18-/m1/s1
InChIKeyNQWWBWZYDJQDLW-LBQCBNMWSA-N
MW370.45 g/mol
LogP0.53
Rot. Bonds10

About 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oct-1-en-3-yloxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oct-1-en-3-yloxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea (PubChem CID 121487185) has the molecular formula C18H30N2O6 and a molecular weight of 370.45 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oct-1-en-3-yloxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oct-1-en-3-yloxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea
PubChem CID121487185
Molecular FormulaC18H30N2O6
Molecular Weight370.45 g/mol
Exact Mass370.21
IUPAC Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oct-1-en-3-yloxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea
SMILESC=CC(CCCCC)[C@@]1(N(/C=C\C=O)C(=O)NC)O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H30N2O6/c1-4-6-7-9-13(5-2)18(16(24)15(23)14(12-22)26-18)20(10-8-11-21)17(25)19-3/h5,8,10-11,13-16,22-24H,2,4,6-7,9,12H2,1,3H3,(H,19,25)/b10-8-/t13?,14-,15-,16-,18-/m1/s1
InChIKeyNQWWBWZYDJQDLW-LBQCBNMWSA-N
XLogP0.53
TPSA119.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 50.53
H-Bond Donors ≤ 54
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': 'isolated_alkene', '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,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oct-1-en-3-yloxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea?
The IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oct-1-en-3-yloxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea (CID 121487185) is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oct-1-en-3-yloxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oct-1-en-3-yloxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea?
The canonical SMILES for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oct-1-en-3-yloxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea is C=CC(CCCCC)[C@@]1(N(/C=C\C=O)C(=O)NC)O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oct-1-en-3-yloxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea?
The InChIKey is NQWWBWZYDJQDLW-LBQCBNMWSA-N. The full InChI is InChI=1S/C18H30N2O6/c1-4-6-7-9-13(5-2)18(16(24)15(23)14(12-22)26-18)20(10-8-11-21)17(25)19-3/h5,8,10-11,13-16,22-24H,2,4,6-7,9,12H2,1,3H3,(H,19,25)/b10-8-/t13?,14-,15-,16-,18-/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oct-1-en-3-yloxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea?
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oct-1-en-3-yloxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea has a molecular weight of 370.45 g/mol, XLogP of 0.53, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oct-1-en-3-yloxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea is sourced from PubChem (CID 121487185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).