(1R,4S,5R)-4-hydroxy-4-(2-hydroxyethyl)-1-[(2E,4E,6E,8E)-2,6,8-trimethyl-9-(5-oxo-2H-furan-4-yl)nona-2,4,6,8-tetraenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one

C22H25NO7 — CID 119057400

IUPAC(1R,4S,5R)-4-hydroxy-4-(2-hydroxyethyl)-1-[(2E,4E,6E,8E)-2,6,8-trimethyl-9-(5-oxo-2H-furan-4-yl)nona-2,4,6,8-tetraenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
SMILESCC(=C\C1=CCOC1=O)/C=C(C)/C=C/C=C(\C)C(=O)[C@]12O[C@H]1[C@@](O)(CCO)NC2=O
InChIInChI=1S/C22H25NO7/c1-13(11-14(2)12-16-7-10-29-18(16)26)5-4-6-15(3)17(25)22-19(30-22)21(28,8-9-24)23-20(22)27/h4-7,11-12,19,24,28H,8-10H2,1-3H3,(H,23,27)/b5-4+,13-11+,14-12+,15-6+/t19-,21-,22-/m0/s1
InChIKeyMMGAZADGXNYOGJ-FTUNSYGHSA-N
MW415.44 g/mol
LogP0.77
Rot. Bonds8

About (1R,4S,5R)-4-hydroxy-4-(2-hydroxyethyl)-1-[(2E,4E,6E,8E)-2,6,8-trimethyl-9-(5-oxo-2H-furan-4-yl)nona-2,4,6,8-tetraenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one

(1R,4S,5R)-4-hydroxy-4-(2-hydroxyethyl)-1-[(2E,4E,6E,8E)-2,6,8-trimethyl-9-(5-oxo-2H-furan-4-yl)nona-2,4,6,8-tetraenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one (PubChem CID 119057400) has the molecular formula C22H25NO7 and a molecular weight of 415.44 g/mol. Its IUPAC name is (1R,4S,5R)-4-hydroxy-4-(2-hydroxyethyl)-1-[(2E,4E,6E,8E)-2,6,8-trimethyl-9-(5-oxo-2H-furan-4-yl)nona-2,4,6,8-tetraenoyl]-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)-2,6,8-trimethyl-9-(5-oxo-2H-furan-4-yl)nona-2,4,6,8-tetraenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
PubChem CID119057400
Molecular FormulaC22H25NO7
Molecular Weight415.44 g/mol
Exact Mass415.16
IUPAC Name(1R,4S,5R)-4-hydroxy-4-(2-hydroxyethyl)-1-[(2E,4E,6E,8E)-2,6,8-trimethyl-9-(5-oxo-2H-furan-4-yl)nona-2,4,6,8-tetraenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
SMILESCC(=C\C1=CCOC1=O)/C=C(C)/C=C/C=C(\C)C(=O)[C@]12O[C@H]1[C@@](O)(CCO)NC2=O
InChIInChI=1S/C22H25NO7/c1-13(11-14(2)12-16-7-10-29-18(16)26)5-4-6-15(3)17(25)22-19(30-22)21(28,8-9-24)23-20(22)27/h4-7,11-12,19,24,28H,8-10H2,1-3H3,(H,23,27)/b5-4+,13-11+,14-12+,15-6+/t19-,21-,22-/m0/s1
InChIKeyMMGAZADGXNYOGJ-FTUNSYGHSA-N
XLogP0.77
TPSA125.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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)-2,6,8-trimethyl-9-(5-oxo-2H-furan-4-yl)nona-2,4,6,8-tetraenoyl]-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)-2,6,8-trimethyl-9-(5-oxo-2H-furan-4-yl)nona-2,4,6,8-tetraenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one (CID 119057400) is (1R,4S,5R)-4-hydroxy-4-(2-hydroxyethyl)-1-[(2E,4E,6E,8E)-2,6,8-trimethyl-9-(5-oxo-2H-furan-4-yl)nona-2,4,6,8-tetraenoyl]-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)-2,6,8-trimethyl-9-(5-oxo-2H-furan-4-yl)nona-2,4,6,8-tetraenoyl]-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)-2,6,8-trimethyl-9-(5-oxo-2H-furan-4-yl)nona-2,4,6,8-tetraenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one is CC(=C\C1=CCOC1=O)/C=C(C)/C=C/C=C(\C)C(=O)[C@]12O[C@H]1[C@@](O)(CCO)NC2=O.
What is the InChIKey of (1R,4S,5R)-4-hydroxy-4-(2-hydroxyethyl)-1-[(2E,4E,6E,8E)-2,6,8-trimethyl-9-(5-oxo-2H-furan-4-yl)nona-2,4,6,8-tetraenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one?
The InChIKey is MMGAZADGXNYOGJ-FTUNSYGHSA-N. The full InChI is InChI=1S/C22H25NO7/c1-13(11-14(2)12-16-7-10-29-18(16)26)5-4-6-15(3)17(25)22-19(30-22)21(28,8-9-24)23-20(22)27/h4-7,11-12,19,24,28H,8-10H2,1-3H3,(H,23,27)/b5-4+,13-11+,14-12+,15-6+/t19-,21-,22-/m0/s1.
What are the key properties of (1R,4S,5R)-4-hydroxy-4-(2-hydroxyethyl)-1-[(2E,4E,6E,8E)-2,6,8-trimethyl-9-(5-oxo-2H-furan-4-yl)nona-2,4,6,8-tetraenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one?
(1R,4S,5R)-4-hydroxy-4-(2-hydroxyethyl)-1-[(2E,4E,6E,8E)-2,6,8-trimethyl-9-(5-oxo-2H-furan-4-yl)nona-2,4,6,8-tetraenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one has a molecular weight of 415.44 g/mol, XLogP of 0.77, 8 rotatable bonds, 3 hydrogen bond donors, and 7 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)-2,6,8-trimethyl-9-(5-oxo-2H-furan-4-yl)nona-2,4,6,8-tetraenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 119057400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).