(1R,4R,5S)-4-(2-chloroethyl)-1-(1-hydroxyhept-6-enyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione

C15H22ClNO4 — CID 145491187

IUPAC(1R,4R,5S)-4-(2-chloroethyl)-1-(1-hydroxyhept-6-enyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESC=CCCCCC(O)[C@@]12NC(=O)[C@H](CCCl)[C@]1(C)OC2=O
InChIInChI=1S/C15H22ClNO4/c1-3-4-5-6-7-11(18)15-13(20)21-14(15,2)10(8-9-16)12(19)17-15/h3,10-11,18H,1,4-9H2,2H3,(H,17,19)/t10-,11?,14-,15-/m0/s1
InChIKeyOEEITOYVPPSYTJ-RWKVVRNCSA-N
MW315.80 g/mol
LogP1.52
Rot. Bonds8

About (1R,4R,5S)-4-(2-chloroethyl)-1-(1-hydroxyhept-6-enyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione

(1R,4R,5S)-4-(2-chloroethyl)-1-(1-hydroxyhept-6-enyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (PubChem CID 145491187) has the molecular formula C15H22ClNO4 and a molecular weight of 315.80 g/mol. Its IUPAC name is (1R,4R,5S)-4-(2-chloroethyl)-1-(1-hydroxyhept-6-enyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.

Molecular Properties

Compound Name(1R,4R,5S)-4-(2-chloroethyl)-1-(1-hydroxyhept-6-enyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
PubChem CID145491187
Molecular FormulaC15H22ClNO4
Molecular Weight315.80 g/mol
Exact Mass315.12
IUPAC Name(1R,4R,5S)-4-(2-chloroethyl)-1-(1-hydroxyhept-6-enyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESC=CCCCCC(O)[C@@]12NC(=O)[C@H](CCCl)[C@]1(C)OC2=O
InChIInChI=1S/C15H22ClNO4/c1-3-4-5-6-7-11(18)15-13(20)21-14(15,2)10(8-9-16)12(19)17-15/h3,10-11,18H,1,4-9H2,2H3,(H,17,19)/t10-,11?,14-,15-/m0/s1
InChIKeyOEEITOYVPPSYTJ-RWKVVRNCSA-N
XLogP1.52
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-chloroethyl)-1-(1-hydroxyhept-6-enyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The IUPAC name of (1R,4R,5S)-4-(2-chloroethyl)-1-(1-hydroxyhept-6-enyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (CID 145491187) is (1R,4R,5S)-4-(2-chloroethyl)-1-(1-hydroxyhept-6-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-chloroethyl)-1-(1-hydroxyhept-6-enyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The canonical SMILES for (1R,4R,5S)-4-(2-chloroethyl)-1-(1-hydroxyhept-6-enyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is C=CCCCCC(O)[C@@]12NC(=O)[C@H](CCCl)[C@]1(C)OC2=O.
What is the InChIKey of (1R,4R,5S)-4-(2-chloroethyl)-1-(1-hydroxyhept-6-enyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The InChIKey is OEEITOYVPPSYTJ-RWKVVRNCSA-N. The full InChI is InChI=1S/C15H22ClNO4/c1-3-4-5-6-7-11(18)15-13(20)21-14(15,2)10(8-9-16)12(19)17-15/h3,10-11,18H,1,4-9H2,2H3,(H,17,19)/t10-,11?,14-,15-/m0/s1.
What are the key properties of (1R,4R,5S)-4-(2-chloroethyl)-1-(1-hydroxyhept-6-enyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
(1R,4R,5S)-4-(2-chloroethyl)-1-(1-hydroxyhept-6-enyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione has a molecular weight of 315.80 g/mol, XLogP of 1.52, 8 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-chloroethyl)-1-(1-hydroxyhept-6-enyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is sourced from PubChem (CID 145491187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).