(1R,4S,5R)-4-hydroxy-4-(2-hydroxyethyl)-1-[(2E,4E,6E,8E,10E)-10-(hydroxymethyl)-2,6,8-trimethyldodeca-2,4,6,8,10-pentaenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one

C22H29NO6 — CID 91820337

IUPAC(1R,4S,5R)-4-hydroxy-4-(2-hydroxyethyl)-1-[(2E,4E,6E,8E,10E)-10-(hydroxymethyl)-2,6,8-trimethyldodeca-2,4,6,8,10-pentaenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
SMILESC/C=C(\C=C(C)\C=C(C)\C=C\C=C(/C)C(=O)[C@]12O[C@H]1[C@@](O)(CCO)NC2=O)CO
InChIInChI=1S/C22H29NO6/c1-5-17(13-25)12-15(3)11-14(2)7-6-8-16(4)18(26)22-19(29-22)21(28,9-10-24)23-20(22)27/h5-8,11-12,19,24-25,28H,9-10,13H2,1-4H3,(H,23,27)/b7-6+,14-11+,15-12+,16-8+,17-5+/t19-,21-,22-/m0/s1
InChIKeyASBKGJSDHSLXIL-AYKBXPPYSA-N
MW403.48 g/mol
LogP1.23
Rot. Bonds9

About (1R,4S,5R)-4-hydroxy-4-(2-hydroxyethyl)-1-[(2E,4E,6E,8E,10E)-10-(hydroxymethyl)-2,6,8-trimethyldodeca-2,4,6,8,10-pentaenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one

(1R,4S,5R)-4-hydroxy-4-(2-hydroxyethyl)-1-[(2E,4E,6E,8E,10E)-10-(hydroxymethyl)-2,6,8-trimethyldodeca-2,4,6,8,10-pentaenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one (PubChem CID 91820337) has the molecular formula C22H29NO6 and a molecular weight of 403.48 g/mol. Its IUPAC name is (1R,4S,5R)-4-hydroxy-4-(2-hydroxyethyl)-1-[(2E,4E,6E,8E,10E)-10-(hydroxymethyl)-2,6,8-trimethyldodeca-2,4,6,8,10-pentaenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1R,4S,5R)-4-hydroxy-4-(2-hydroxyethyl)-1-[(2E,4E,6E,8E,10E)-10-(hydroxymethyl)-2,6,8-trimethyldodeca-2,4,6,8,10-pentaenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
PubChem CID91820337
Molecular FormulaC22H29NO6
Molecular Weight403.48 g/mol
Exact Mass403.20
IUPAC Name(1R,4S,5R)-4-hydroxy-4-(2-hydroxyethyl)-1-[(2E,4E,6E,8E,10E)-10-(hydroxymethyl)-2,6,8-trimethyldodeca-2,4,6,8,10-pentaenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
SMILESC/C=C(\C=C(C)\C=C(C)\C=C\C=C(/C)C(=O)[C@]12O[C@H]1[C@@](O)(CCO)NC2=O)CO
InChIInChI=1S/C22H29NO6/c1-5-17(13-25)12-15(3)11-14(2)7-6-8-16(4)18(26)22-19(29-22)21(28,9-10-24)23-20(22)27/h5-8,11-12,19,24-25,28H,9-10,13H2,1-4H3,(H,23,27)/b7-6+,14-11+,15-12+,16-8+,17-5+/t19-,21-,22-/m0/s1
InChIKeyASBKGJSDHSLXIL-AYKBXPPYSA-N
XLogP1.23
TPSA119.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R)-4-hydroxy-4-(2-hydroxyethyl)-1-[(2E,4E,6E,8E,10E)-10-(hydroxymethyl)-2,6,8-trimethyldodeca-2,4,6,8,10-pentaenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1R,4S,5R)-4-hydroxy-4-(2-hydroxyethyl)-1-[(2E,4E,6E,8E,10E)-10-(hydroxymethyl)-2,6,8-trimethyldodeca-2,4,6,8,10-pentaenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one (CID 91820337) is (1R,4S,5R)-4-hydroxy-4-(2-hydroxyethyl)-1-[(2E,4E,6E,8E,10E)-10-(hydroxymethyl)-2,6,8-trimethyldodeca-2,4,6,8,10-pentaenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1R,4S,5R)-4-hydroxy-4-(2-hydroxyethyl)-1-[(2E,4E,6E,8E,10E)-10-(hydroxymethyl)-2,6,8-trimethyldodeca-2,4,6,8,10-pentaenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1R,4S,5R)-4-hydroxy-4-(2-hydroxyethyl)-1-[(2E,4E,6E,8E,10E)-10-(hydroxymethyl)-2,6,8-trimethyldodeca-2,4,6,8,10-pentaenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one is C/C=C(\C=C(C)\C=C(C)\C=C\C=C(/C)C(=O)[C@]12O[C@H]1[C@@](O)(CCO)NC2=O)CO.
What is the InChIKey of (1R,4S,5R)-4-hydroxy-4-(2-hydroxyethyl)-1-[(2E,4E,6E,8E,10E)-10-(hydroxymethyl)-2,6,8-trimethyldodeca-2,4,6,8,10-pentaenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one?
The InChIKey is ASBKGJSDHSLXIL-AYKBXPPYSA-N. The full InChI is InChI=1S/C22H29NO6/c1-5-17(13-25)12-15(3)11-14(2)7-6-8-16(4)18(26)22-19(29-22)21(28,9-10-24)23-20(22)27/h5-8,11-12,19,24-25,28H,9-10,13H2,1-4H3,(H,23,27)/b7-6+,14-11+,15-12+,16-8+,17-5+/t19-,21-,22-/m0/s1.
What are the key properties of (1R,4S,5R)-4-hydroxy-4-(2-hydroxyethyl)-1-[(2E,4E,6E,8E,10E)-10-(hydroxymethyl)-2,6,8-trimethyldodeca-2,4,6,8,10-pentaenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one?
(1R,4S,5R)-4-hydroxy-4-(2-hydroxyethyl)-1-[(2E,4E,6E,8E,10E)-10-(hydroxymethyl)-2,6,8-trimethyldodeca-2,4,6,8,10-pentaenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one has a molecular weight of 403.48 g/mol, XLogP of 1.23, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R)-4-hydroxy-4-(2-hydroxyethyl)-1-[(2E,4E,6E,8E,10E)-10-(hydroxymethyl)-2,6,8-trimethyldodeca-2,4,6,8,10-pentaenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 91820337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).