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

C30H40Cl2N2O8 — CID 139091723

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

(1R,4R,5S)-4-(2-chloroethyl)-1-[(R)-[(1R)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (PubChem CID 139091723) has the molecular formula C30H40Cl2N2O8 and a molecular weight of 627.56 g/mol. Its IUPAC name is (1R,4R,5S)-4-(2-chloroethyl)-1-[(R)-[(1R)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.

Molecular Properties

• Compound Name: (1R,4R,5S)-4-(2-chloroethyl)-1-[(R)-[(1R)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
• PubChem CID: 139091723
• Molecular Formula: C30H40Cl2N2O8
• Molecular Weight: 627.56 g/mol
• Exact Mass: 626.22
• IUPAC Name: (1R,4R,5S)-4-(2-chloroethyl)-1-[(R)-[(1R)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
• SMILES: C[C@@]12OC(=O)[C@]1([C@H](O)[C@H]1C=CCCC1)NC(=O)[C@@H]2CCCl.C[C@@]12OC(=O)[C@]1([C@H](O)[C@H]1C=CCCC1)NC(=O)[C@@H]2CCCl
• InChI: InChI=1S/2C15H20ClNO4/c2*1-14-10(7-8-16)12(19)17-15(14,13(20)21-14)11(18)9-5-3-2-4-6-9/h2*3,5,9-11,18H,2,4,6-8H2,1H3,(H,17,19)/t2*9-,10-,11+,14-,15-/m00/s1
• InChIKey: WTOPYBPWYZTGJM-BWSFXABOSA-N
• XLogP: 2.27
• TPSA: 151.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.56
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S)-4-(2-chloroethyl)-1-[(R)-[(1R)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?

The IUPAC name of (1R,4R,5S)-4-(2-chloroethyl)-1-[(R)-[(1R)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (CID 139091723) is (1R,4R,5S)-4-(2-chloroethyl)-1-[(R)-[(1R)-cyclohex-2-en-1-yl]-hydroxymethyl]-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-[(R)-[(1R)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?

The canonical SMILES for (1R,4R,5S)-4-(2-chloroethyl)-1-[(R)-[(1R)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is C[C@@]12OC(=O)[C@]1([C@H](O)[C@H]1C=CCCC1)NC(=O)[C@@H]2CCCl.C[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-[(R)-[(1R)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?

The InChIKey is WTOPYBPWYZTGJM-BWSFXABOSA-N. The full InChI is InChI=1S/2C15H20ClNO4/c2*1-14-10(7-8-16)12(19)17-15(14,13(20)21-14)11(18)9-5-3-2-4-6-9/h2*3,5,9-11,18H,2,4,6-8H2,1H3,(H,17,19)/t2*9-,10-,11+,14-,15-/m00/s1.

What are the key properties of (1R,4R,5S)-4-(2-chloroethyl)-1-[(R)-[(1R)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?

(1R,4R,5S)-4-(2-chloroethyl)-1-[(R)-[(1R)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione has a molecular weight of 627.56 g/mol, XLogP of 2.27, 8 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-[(R)-[(1R)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is sourced from PubChem (CID 139091723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).