(1R,4R,5S)-4-(2-bromoethyl)-1-[(Z,1S,2S)-2-ethyl-1-hydroxyhex-3-enyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione

C16H24BrNO4 — CID 89178590

IUPAC(1R,4R,5S)-4-(2-bromoethyl)-1-[(Z,1S,2S)-2-ethyl-1-hydroxyhex-3-enyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCC/C=C\[C@H](CC)[C@H](O)[C@@]12NC(=O)[C@H](CCBr)[C@]1(C)OC2=O
InChIInChI=1S/C16H24BrNO4/c1-4-6-7-10(5-2)12(19)16-14(21)22-15(16,3)11(8-9-17)13(20)18-16/h6-7,10-12,19H,4-5,8-9H2,1-3H3,(H,18,20)/b7-6-/t10-,11-,12-,15-,16-/m0/s1
InChIKeyBBXGFHVZZHMMMY-UPUFUGQISA-N
MW374.28 g/mol
LogP1.92
Rot. Bonds7

About (1R,4R,5S)-4-(2-bromoethyl)-1-[(Z,1S,2S)-2-ethyl-1-hydroxyhex-3-enyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione

(1R,4R,5S)-4-(2-bromoethyl)-1-[(Z,1S,2S)-2-ethyl-1-hydroxyhex-3-enyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (PubChem CID 89178590) has the molecular formula C16H24BrNO4 and a molecular weight of 374.28 g/mol. Its IUPAC name is (1R,4R,5S)-4-(2-bromoethyl)-1-[(Z,1S,2S)-2-ethyl-1-hydroxyhex-3-enyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.

Molecular Properties

Compound Name(1R,4R,5S)-4-(2-bromoethyl)-1-[(Z,1S,2S)-2-ethyl-1-hydroxyhex-3-enyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
PubChem CID89178590
Molecular FormulaC16H24BrNO4
Molecular Weight374.28 g/mol
Exact Mass373.09
IUPAC Name(1R,4R,5S)-4-(2-bromoethyl)-1-[(Z,1S,2S)-2-ethyl-1-hydroxyhex-3-enyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCC/C=C\[C@H](CC)[C@H](O)[C@@]12NC(=O)[C@H](CCBr)[C@]1(C)OC2=O
InChIInChI=1S/C16H24BrNO4/c1-4-6-7-10(5-2)12(19)16-14(21)22-15(16,3)11(8-9-17)13(20)18-16/h6-7,10-12,19H,4-5,8-9H2,1-3H3,(H,18,20)/b7-6-/t10-,11-,12-,15-,16-/m0/s1
InChIKeyBBXGFHVZZHMMMY-UPUFUGQISA-N
XLogP1.92
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.28
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S)-4-(2-bromoethyl)-1-[(Z,1S,2S)-2-ethyl-1-hydroxyhex-3-enyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The IUPAC name of (1R,4R,5S)-4-(2-bromoethyl)-1-[(Z,1S,2S)-2-ethyl-1-hydroxyhex-3-enyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (CID 89178590) is (1R,4R,5S)-4-(2-bromoethyl)-1-[(Z,1S,2S)-2-ethyl-1-hydroxyhex-3-enyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.
What is the SMILES notation for (1R,4R,5S)-4-(2-bromoethyl)-1-[(Z,1S,2S)-2-ethyl-1-hydroxyhex-3-enyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The canonical SMILES for (1R,4R,5S)-4-(2-bromoethyl)-1-[(Z,1S,2S)-2-ethyl-1-hydroxyhex-3-enyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is CC/C=C\[C@H](CC)[C@H](O)[C@@]12NC(=O)[C@H](CCBr)[C@]1(C)OC2=O.
What is the InChIKey of (1R,4R,5S)-4-(2-bromoethyl)-1-[(Z,1S,2S)-2-ethyl-1-hydroxyhex-3-enyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The InChIKey is BBXGFHVZZHMMMY-UPUFUGQISA-N. The full InChI is InChI=1S/C16H24BrNO4/c1-4-6-7-10(5-2)12(19)16-14(21)22-15(16,3)11(8-9-17)13(20)18-16/h6-7,10-12,19H,4-5,8-9H2,1-3H3,(H,18,20)/b7-6-/t10-,11-,12-,15-,16-/m0/s1.
What are the key properties of (1R,4R,5S)-4-(2-bromoethyl)-1-[(Z,1S,2S)-2-ethyl-1-hydroxyhex-3-enyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
(1R,4R,5S)-4-(2-bromoethyl)-1-[(Z,1S,2S)-2-ethyl-1-hydroxyhex-3-enyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione has a molecular weight of 374.28 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S)-4-(2-bromoethyl)-1-[(Z,1S,2S)-2-ethyl-1-hydroxyhex-3-enyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is sourced from PubChem (CID 89178590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).