(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-ethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;4-(2-chloroethyl)-1-[cyclohex-2-en-1-yl(hydroxy)methyl]-5-ethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione

C32H44Cl2N2O8 — CID 158567760

IUPAC(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-ethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;4-(2-chloroethyl)-1-[cyclohex-2-en-1-yl(hydroxy)methyl]-5-ethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCCC12OC(=O)C1(C(O)C1C=CCCC1)NC(=O)C2CCCl.CC[C@@]12OC(=O)[C@]1([C@@H](O)[C@@H]1C=CCCC1)NC(=O)[C@@H]2CCCl
InChIInChI=1S/2C16H22ClNO4/c2*1-2-15-11(8-9-17)13(20)18-16(15,14(21)22-15)12(19)10-6-4-3-5-7-10/h2*4,6,10-12,19H,2-3,5,7-9H2,1H3,(H,18,20)/t10-,11+,12+,15+,16+;/m1./s1
InChIKeyHRRQILUKRDOKJU-WGKZRHBXSA-N
MW655.62 g/mol
LogP3.05
Rot. Bonds10

About (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-ethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;4-(2-chloroethyl)-1-[cyclohex-2-en-1-yl(hydroxy)methyl]-5-ethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione

(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-ethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;4-(2-chloroethyl)-1-[cyclohex-2-en-1-yl(hydroxy)methyl]-5-ethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (PubChem CID 158567760) has the molecular formula C32H44Cl2N2O8 and a molecular weight of 655.62 g/mol. Its IUPAC name is (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-ethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;4-(2-chloroethyl)-1-[cyclohex-2-en-1-yl(hydroxy)methyl]-5-ethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.

Molecular Properties

Compound Name(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-ethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;4-(2-chloroethyl)-1-[cyclohex-2-en-1-yl(hydroxy)methyl]-5-ethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
PubChem CID158567760
Molecular FormulaC32H44Cl2N2O8
Molecular Weight655.62 g/mol
Exact Mass654.25
IUPAC Name(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-ethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;4-(2-chloroethyl)-1-[cyclohex-2-en-1-yl(hydroxy)methyl]-5-ethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCCC12OC(=O)C1(C(O)C1C=CCCC1)NC(=O)C2CCCl.CC[C@@]12OC(=O)[C@]1([C@@H](O)[C@@H]1C=CCCC1)NC(=O)[C@@H]2CCCl
InChIInChI=1S/2C16H22ClNO4/c2*1-2-15-11(8-9-17)13(20)18-16(15,14(21)22-15)12(19)10-6-4-3-5-7-10/h2*4,6,10-12,19H,2-3,5,7-9H2,1H3,(H,18,20)/t10-,11+,12+,15+,16+;/m1./s1
InChIKeyHRRQILUKRDOKJU-WGKZRHBXSA-N
XLogP3.05
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.62
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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'}

Analyze (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-ethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;4-(2-chloroethyl)-1-[cyclohex-2-en-1-yl(hydroxy)methyl]-5-ethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione with MolForge

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Launch Full Analysis

Related Compounds

(-)-Salinosporamide A
CID 11347535
Salinosporamide F
CID 22833280
Salinosporamide I
CID 22833282
Salinosporamide X7
CID 46882141
(1R,4R,5S)-4-(2-chloroethyl)-1-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 11695330
(1S,2R,5R)-2-(2-chloroethyl)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-1-methyl-7-oxa-4-azabicyclo[3.2.0]heptane-3,6-dione
CID 11652558
(4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 171347931
(1R,4R,5S)-4-(3-chloropropyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 50915237
(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 57811149
(4R)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-5-(fluoromethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 57609694
(4R,5R)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-5-(fluoromethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 87426506
(4R,5R)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-(fluoromethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 117743758

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-ethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;4-(2-chloroethyl)-1-[cyclohex-2-en-1-yl(hydroxy)methyl]-5-ethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The IUPAC name of (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-ethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;4-(2-chloroethyl)-1-[cyclohex-2-en-1-yl(hydroxy)methyl]-5-ethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (CID 158567760) is (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-ethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;4-(2-chloroethyl)-1-[cyclohex-2-en-1-yl(hydroxy)methyl]-5-ethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.
What is the SMILES notation for (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-ethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;4-(2-chloroethyl)-1-[cyclohex-2-en-1-yl(hydroxy)methyl]-5-ethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The canonical SMILES for (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-ethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;4-(2-chloroethyl)-1-[cyclohex-2-en-1-yl(hydroxy)methyl]-5-ethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is CCC12OC(=O)C1(C(O)C1C=CCCC1)NC(=O)C2CCCl.CC[C@@]12OC(=O)[C@]1([C@@H](O)[C@@H]1C=CCCC1)NC(=O)[C@@H]2CCCl.
What is the InChIKey of (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-ethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;4-(2-chloroethyl)-1-[cyclohex-2-en-1-yl(hydroxy)methyl]-5-ethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The InChIKey is HRRQILUKRDOKJU-WGKZRHBXSA-N. The full InChI is InChI=1S/2C16H22ClNO4/c2*1-2-15-11(8-9-17)13(20)18-16(15,14(21)22-15)12(19)10-6-4-3-5-7-10/h2*4,6,10-12,19H,2-3,5,7-9H2,1H3,(H,18,20)/t10-,11+,12+,15+,16+;/m1./s1.
What are the key properties of (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-ethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;4-(2-chloroethyl)-1-[cyclohex-2-en-1-yl(hydroxy)methyl]-5-ethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-ethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;4-(2-chloroethyl)-1-[cyclohex-2-en-1-yl(hydroxy)methyl]-5-ethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione has a molecular weight of 655.62 g/mol, XLogP of 3.05, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-ethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;4-(2-chloroethyl)-1-[cyclohex-2-en-1-yl(hydroxy)methyl]-5-ethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is sourced from PubChem (CID 158567760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).