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

C22H29NO5 — CID 15942871

IUPAC(1R,4S,5R)-4-hydroxy-4-(2-hydroxyethyl)-1-[(2E,4E,6E,8E,10Z)-2,6,8,10-tetramethyldodeca-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)C(=O)[C@]12O[C@H]1[C@@](O)(CCO)NC2=O
InChIInChI=1S/C22H29NO5/c1-6-14(2)12-16(4)13-15(3)8-7-9-17(5)18(25)22-19(28-22)21(27,10-11-24)23-20(22)26/h6-9,12-13,19,24,27H,10-11H2,1-5H3,(H,23,26)/b8-7+,14-6-,15-13+,16-12+,17-9+/t19-,21-,22-/m0/s1
InChIKeyRCJADKVBRBVIEX-YAMKEULKSA-N
MW387.48 g/mol
LogP2.26
Rot. Bonds8

About (1R,4S,5R)-4-hydroxy-4-(2-hydroxyethyl)-1-[(2E,4E,6E,8E,10Z)-2,6,8,10-tetramethyldodeca-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,10Z)-2,6,8,10-tetramethyldodeca-2,4,6,8,10-pentaenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one (PubChem CID 15942871) has the molecular formula C22H29NO5 and a molecular weight of 387.48 g/mol. Its IUPAC name is (1R,4S,5R)-4-hydroxy-4-(2-hydroxyethyl)-1-[(2E,4E,6E,8E,10Z)-2,6,8,10-tetramethyldodeca-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,10Z)-2,6,8,10-tetramethyldodeca-2,4,6,8,10-pentaenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
PubChem CID15942871
Molecular FormulaC22H29NO5
Molecular Weight387.48 g/mol
Exact Mass387.20
IUPAC Name(1R,4S,5R)-4-hydroxy-4-(2-hydroxyethyl)-1-[(2E,4E,6E,8E,10Z)-2,6,8,10-tetramethyldodeca-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)C(=O)[C@]12O[C@H]1[C@@](O)(CCO)NC2=O
InChIInChI=1S/C22H29NO5/c1-6-14(2)12-16(4)13-15(3)8-7-9-17(5)18(25)22-19(28-22)21(27,10-11-24)23-20(22)26/h6-9,12-13,19,24,27H,10-11H2,1-5H3,(H,23,26)/b8-7+,14-6-,15-13+,16-12+,17-9+/t19-,21-,22-/m0/s1
InChIKeyRCJADKVBRBVIEX-YAMKEULKSA-N
XLogP2.26
TPSA99.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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,10Z)-2,6,8,10-tetramethyldodeca-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,10Z)-2,6,8,10-tetramethyldodeca-2,4,6,8,10-pentaenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one (CID 15942871) is (1R,4S,5R)-4-hydroxy-4-(2-hydroxyethyl)-1-[(2E,4E,6E,8E,10Z)-2,6,8,10-tetramethyldodeca-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,10Z)-2,6,8,10-tetramethyldodeca-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,10Z)-2,6,8,10-tetramethyldodeca-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)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,10Z)-2,6,8,10-tetramethyldodeca-2,4,6,8,10-pentaenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one?
The InChIKey is RCJADKVBRBVIEX-YAMKEULKSA-N. The full InChI is InChI=1S/C22H29NO5/c1-6-14(2)12-16(4)13-15(3)8-7-9-17(5)18(25)22-19(28-22)21(27,10-11-24)23-20(22)26/h6-9,12-13,19,24,27H,10-11H2,1-5H3,(H,23,26)/b8-7+,14-6-,15-13+,16-12+,17-9+/t19-,21-,22-/m0/s1.
What are the key properties of (1R,4S,5R)-4-hydroxy-4-(2-hydroxyethyl)-1-[(2E,4E,6E,8E,10Z)-2,6,8,10-tetramethyldodeca-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,10Z)-2,6,8,10-tetramethyldodeca-2,4,6,8,10-pentaenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one has a molecular weight of 387.48 g/mol, XLogP of 2.26, 8 rotatable bonds, 3 hydrogen bond donors, and 5 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,10Z)-2,6,8,10-tetramethyldodeca-2,4,6,8,10-pentaenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 15942871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).