(1R)-4-hydroxy-4-methyl-1-[(2E,6E,8E,10Z)-2,8,10-trimethyldodeca-2,6,8,10-tetraenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one

C20H27NO4 — CID 59097287

IUPAC(1R)-4-hydroxy-4-methyl-1-[(2E,6E,8E,10Z)-2,8,10-trimethyldodeca-2,6,8,10-tetraenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
SMILESC/C=C(C)\C=C(C)\C=C\CC/C=C(\C)C(=O)[C@]12OC1C(C)(O)NC2=O
InChIInChI=1S/C20H27NO4/c1-6-13(2)12-14(3)10-8-7-9-11-15(4)16(22)20-17(25-20)19(5,24)21-18(20)23/h6,8,10-12,17,24H,7,9H2,1-5H3,(H,21,23)/b10-8+,13-6-,14-12+,15-11+/t17?,19?,20-/m0/s1
InChIKeyPVVROFXQZAUBAV-AUNVWJSWSA-N
MW345.44 g/mol
LogP2.73
Rot. Bonds7

About (1R)-4-hydroxy-4-methyl-1-[(2E,6E,8E,10Z)-2,8,10-trimethyldodeca-2,6,8,10-tetraenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one

(1R)-4-hydroxy-4-methyl-1-[(2E,6E,8E,10Z)-2,8,10-trimethyldodeca-2,6,8,10-tetraenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one (PubChem CID 59097287) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is (1R)-4-hydroxy-4-methyl-1-[(2E,6E,8E,10Z)-2,8,10-trimethyldodeca-2,6,8,10-tetraenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1R)-4-hydroxy-4-methyl-1-[(2E,6E,8E,10Z)-2,8,10-trimethyldodeca-2,6,8,10-tetraenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
PubChem CID59097287
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name(1R)-4-hydroxy-4-methyl-1-[(2E,6E,8E,10Z)-2,8,10-trimethyldodeca-2,6,8,10-tetraenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
SMILESC/C=C(C)\C=C(C)\C=C\CC/C=C(\C)C(=O)[C@]12OC1C(C)(O)NC2=O
InChIInChI=1S/C20H27NO4/c1-6-13(2)12-14(3)10-8-7-9-11-15(4)16(22)20-17(25-20)19(5,24)21-18(20)23/h6,8,10-12,17,24H,7,9H2,1-5H3,(H,21,23)/b10-8+,13-6-,14-12+,15-11+/t17?,19?,20-/m0/s1
InChIKeyPVVROFXQZAUBAV-AUNVWJSWSA-N
XLogP2.73
TPSA78.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-4-hydroxy-4-methyl-1-[(2E,6E,8E,10Z)-2,8,10-trimethyldodeca-2,6,8,10-tetraenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1R)-4-hydroxy-4-methyl-1-[(2E,6E,8E,10Z)-2,8,10-trimethyldodeca-2,6,8,10-tetraenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one (CID 59097287) is (1R)-4-hydroxy-4-methyl-1-[(2E,6E,8E,10Z)-2,8,10-trimethyldodeca-2,6,8,10-tetraenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1R)-4-hydroxy-4-methyl-1-[(2E,6E,8E,10Z)-2,8,10-trimethyldodeca-2,6,8,10-tetraenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1R)-4-hydroxy-4-methyl-1-[(2E,6E,8E,10Z)-2,8,10-trimethyldodeca-2,6,8,10-tetraenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one is C/C=C(C)\C=C(C)\C=C\CC/C=C(\C)C(=O)[C@]12OC1C(C)(O)NC2=O.
What is the InChIKey of (1R)-4-hydroxy-4-methyl-1-[(2E,6E,8E,10Z)-2,8,10-trimethyldodeca-2,6,8,10-tetraenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one?
The InChIKey is PVVROFXQZAUBAV-AUNVWJSWSA-N. The full InChI is InChI=1S/C20H27NO4/c1-6-13(2)12-14(3)10-8-7-9-11-15(4)16(22)20-17(25-20)19(5,24)21-18(20)23/h6,8,10-12,17,24H,7,9H2,1-5H3,(H,21,23)/b10-8+,13-6-,14-12+,15-11+/t17?,19?,20-/m0/s1.
What are the key properties of (1R)-4-hydroxy-4-methyl-1-[(2E,6E,8E,10Z)-2,8,10-trimethyldodeca-2,6,8,10-tetraenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one?
(1R)-4-hydroxy-4-methyl-1-[(2E,6E,8E,10Z)-2,8,10-trimethyldodeca-2,6,8,10-tetraenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one has a molecular weight of 345.44 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-4-hydroxy-4-methyl-1-[(2E,6E,8E,10Z)-2,8,10-trimethyldodeca-2,6,8,10-tetraenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 59097287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).