(4R,5S)-1-[(S)-[(1S,2S,6R)-2-bicyclo[4.1.0]heptanyl]-hydroxymethyl]-4-(2-chloroethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;(4R,5S)-1-[(S)-[(1S,6R)-2-bicyclo[4.1.0]hept-2-enyl]-hydroxymethyl]-4-(2-chloroethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione

C32H42Cl2N2O8 — CID 161252576

IUPAC(4R,5S)-1-[(S)-[(1S,2S,6R)-2-bicyclo[4.1.0]heptanyl]-hydroxymethyl]-4-(2-chloroethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;(4R,5S)-1-[(S)-[(1S,6R)-2-bicyclo[4.1.0]hept-2-enyl]-hydroxymethyl]-4-(2-chloroethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESC[C@@]12OC(=O)C1([C@@H](O)C1=CCC[C@@H]3C[C@H]13)NC(=O)[C@@H]2CCCl.C[C@@]12OC(=O)C1([C@@H](O)[C@H]1CCC[C@@H]3C[C@@H]31)NC(=O)[C@@H]2CCCl
InChIInChI=1S/C16H22ClNO4.C16H20ClNO4/c2*1-15-11(5-6-17)13(20)18-16(15,14(21)22-15)12(19)9-4-2-3-8-7-10(8)9/h8-12,19H,2-7H2,1H3,(H,18,20);4,8,10-12,19H,2-3,5-7H2,1H3,(H,18,20)/t8-,9+,10+,11+,12+,15+,16?;8-,10+,11+,12+,15+,16?/m11/s1
InChIKeyVBLQUJRYNIYVMB-QLICDLAISA-N
MW653.60 g/mol
LogP2.35
Rot. Bonds8

About (4R,5S)-1-[(S)-[(1S,2S,6R)-2-bicyclo[4.1.0]heptanyl]-hydroxymethyl]-4-(2-chloroethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;(4R,5S)-1-[(S)-[(1S,6R)-2-bicyclo[4.1.0]hept-2-enyl]-hydroxymethyl]-4-(2-chloroethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione

(4R,5S)-1-[(S)-[(1S,2S,6R)-2-bicyclo[4.1.0]heptanyl]-hydroxymethyl]-4-(2-chloroethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;(4R,5S)-1-[(S)-[(1S,6R)-2-bicyclo[4.1.0]hept-2-enyl]-hydroxymethyl]-4-(2-chloroethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (PubChem CID 161252576) has the molecular formula C32H42Cl2N2O8 and a molecular weight of 653.60 g/mol. Its IUPAC name is (4R,5S)-1-[(S)-[(1S,2S,6R)-2-bicyclo[4.1.0]heptanyl]-hydroxymethyl]-4-(2-chloroethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;(4R,5S)-1-[(S)-[(1S,6R)-2-bicyclo[4.1.0]hept-2-enyl]-hydroxymethyl]-4-(2-chloroethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.

Molecular Properties

Compound Name(4R,5S)-1-[(S)-[(1S,2S,6R)-2-bicyclo[4.1.0]heptanyl]-hydroxymethyl]-4-(2-chloroethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;(4R,5S)-1-[(S)-[(1S,6R)-2-bicyclo[4.1.0]hept-2-enyl]-hydroxymethyl]-4-(2-chloroethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
PubChem CID161252576
Molecular FormulaC32H42Cl2N2O8
Molecular Weight653.60 g/mol
Exact Mass652.23
IUPAC Name(4R,5S)-1-[(S)-[(1S,2S,6R)-2-bicyclo[4.1.0]heptanyl]-hydroxymethyl]-4-(2-chloroethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;(4R,5S)-1-[(S)-[(1S,6R)-2-bicyclo[4.1.0]hept-2-enyl]-hydroxymethyl]-4-(2-chloroethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESC[C@@]12OC(=O)C1([C@@H](O)C1=CCC[C@@H]3C[C@H]13)NC(=O)[C@@H]2CCCl.C[C@@]12OC(=O)C1([C@@H](O)[C@H]1CCC[C@@H]3C[C@@H]31)NC(=O)[C@@H]2CCCl
InChIInChI=1S/C16H22ClNO4.C16H20ClNO4/c2*1-15-11(5-6-17)13(20)18-16(15,14(21)22-15)12(19)9-4-2-3-8-7-10(8)9/h8-12,19H,2-7H2,1H3,(H,18,20);4,8,10-12,19H,2-3,5-7H2,1H3,(H,18,20)/t8-,9+,10+,11+,12+,15+,16?;8-,10+,11+,12+,15+,16?/m11/s1
InChIKeyVBLQUJRYNIYVMB-QLICDLAISA-N
XLogP2.35
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.60
LogP ≤ 52.35
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 (4R,5S)-1-[(S)-[(1S,2S,6R)-2-bicyclo[4.1.0]heptanyl]-hydroxymethyl]-4-(2-chloroethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;(4R,5S)-1-[(S)-[(1S,6R)-2-bicyclo[4.1.0]hept-2-enyl]-hydroxymethyl]-4-(2-chloroethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione with MolForge

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Related Compounds

(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-hydroxy-[(1R,2R,6S)-7-oxabicyclo[4.1.0]heptan-2-yl]methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-hydroxy-[(1S,2R,6R)-7-oxabicyclo[4.1.0]heptan-2-yl]methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 159225247
(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-hydroxy-[(1R,2R,6S)-7-oxabicyclo[4.1.0]heptan-2-yl]methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 11174886
(1R,4R,5S)-1-[(S)-[(1R)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-(2-iodoethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 54764935
4-(2-chloroethyl)-1-(1-hydroxy-2-methylpropyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 72771140
(1S,5R)-4-(2-chloroethyl)-1-(1-hydroxy-2-methylpropyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 156566401
(1S,4S,5R)-1-[[(1R)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-ethyl-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 58112203
(1R,5S)-4-(2-bromoethyl)-1-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 11739831
(1S,4R,5S)-4-(2-bromoethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 163062838
(1R,4R,5S)-4-(2-bromoethyl)-1-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 158386397
(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-hydroxy-[(1S)-3-hydroxycyclohexyl]methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-hydroxy-[(2R)-7-oxabicyclo[4.1.0]heptan-2-yl]methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;methane;oxolan-2-ylboranuide
CID 157453819
(4S,5R)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 87426604
(1R,4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-4-[2-(methylideneamino)ethyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 146692266

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-1-[(S)-[(1S,2S,6R)-2-bicyclo[4.1.0]heptanyl]-hydroxymethyl]-4-(2-chloroethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;(4R,5S)-1-[(S)-[(1S,6R)-2-bicyclo[4.1.0]hept-2-enyl]-hydroxymethyl]-4-(2-chloroethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The IUPAC name of (4R,5S)-1-[(S)-[(1S,2S,6R)-2-bicyclo[4.1.0]heptanyl]-hydroxymethyl]-4-(2-chloroethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;(4R,5S)-1-[(S)-[(1S,6R)-2-bicyclo[4.1.0]hept-2-enyl]-hydroxymethyl]-4-(2-chloroethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (CID 161252576) is (4R,5S)-1-[(S)-[(1S,2S,6R)-2-bicyclo[4.1.0]heptanyl]-hydroxymethyl]-4-(2-chloroethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;(4R,5S)-1-[(S)-[(1S,6R)-2-bicyclo[4.1.0]hept-2-enyl]-hydroxymethyl]-4-(2-chloroethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.
What is the SMILES notation for (4R,5S)-1-[(S)-[(1S,2S,6R)-2-bicyclo[4.1.0]heptanyl]-hydroxymethyl]-4-(2-chloroethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;(4R,5S)-1-[(S)-[(1S,6R)-2-bicyclo[4.1.0]hept-2-enyl]-hydroxymethyl]-4-(2-chloroethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The canonical SMILES for (4R,5S)-1-[(S)-[(1S,2S,6R)-2-bicyclo[4.1.0]heptanyl]-hydroxymethyl]-4-(2-chloroethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;(4R,5S)-1-[(S)-[(1S,6R)-2-bicyclo[4.1.0]hept-2-enyl]-hydroxymethyl]-4-(2-chloroethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is C[C@@]12OC(=O)C1([C@@H](O)C1=CCC[C@@H]3C[C@H]13)NC(=O)[C@@H]2CCCl.C[C@@]12OC(=O)C1([C@@H](O)[C@H]1CCC[C@@H]3C[C@@H]31)NC(=O)[C@@H]2CCCl.
What is the InChIKey of (4R,5S)-1-[(S)-[(1S,2S,6R)-2-bicyclo[4.1.0]heptanyl]-hydroxymethyl]-4-(2-chloroethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;(4R,5S)-1-[(S)-[(1S,6R)-2-bicyclo[4.1.0]hept-2-enyl]-hydroxymethyl]-4-(2-chloroethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The InChIKey is VBLQUJRYNIYVMB-QLICDLAISA-N. The full InChI is InChI=1S/C16H22ClNO4.C16H20ClNO4/c2*1-15-11(5-6-17)13(20)18-16(15,14(21)22-15)12(19)9-4-2-3-8-7-10(8)9/h8-12,19H,2-7H2,1H3,(H,18,20);4,8,10-12,19H,2-3,5-7H2,1H3,(H,18,20)/t8-,9+,10+,11+,12+,15+,16?;8-,10+,11+,12+,15+,16?/m11/s1.
What are the key properties of (4R,5S)-1-[(S)-[(1S,2S,6R)-2-bicyclo[4.1.0]heptanyl]-hydroxymethyl]-4-(2-chloroethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;(4R,5S)-1-[(S)-[(1S,6R)-2-bicyclo[4.1.0]hept-2-enyl]-hydroxymethyl]-4-(2-chloroethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
(4R,5S)-1-[(S)-[(1S,2S,6R)-2-bicyclo[4.1.0]heptanyl]-hydroxymethyl]-4-(2-chloroethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;(4R,5S)-1-[(S)-[(1S,6R)-2-bicyclo[4.1.0]hept-2-enyl]-hydroxymethyl]-4-(2-chloroethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione has a molecular weight of 653.60 g/mol, XLogP of 2.35, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-1-[(S)-[(1S,2S,6R)-2-bicyclo[4.1.0]heptanyl]-hydroxymethyl]-4-(2-chloroethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;(4R,5S)-1-[(S)-[(1S,6R)-2-bicyclo[4.1.0]hept-2-enyl]-hydroxymethyl]-4-(2-chloroethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is sourced from PubChem (CID 161252576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).