(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-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-[(S)-[(1R)-2,3-dihydroxycyclohexyl]-hydroxymethyl]-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

C45H62Cl3N3O15 — CID 157049773

About (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-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-[(S)-[(1R)-2,3-dihydroxycyclohexyl]-hydroxymethyl]-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

(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-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-[(S)-[(1R)-2,3-dihydroxycyclohexyl]-hydroxymethyl]-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 (PubChem CID 157049773) has the molecular formula C45H62Cl3N3O15 and a molecular weight of 991.36 g/mol. Its IUPAC name is (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-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-[(S)-[(1R)-2,3-dihydroxycyclohexyl]-hydroxymethyl]-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.

Molecular Properties

• Compound Name: (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-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-[(S)-[(1R)-2,3-dihydroxycyclohexyl]-hydroxymethyl]-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
• PubChem CID: 157049773
• Molecular Formula: C45H62Cl3N3O15
• Molecular Weight: 991.36 g/mol
• Exact Mass: 989.32
• IUPAC Name: (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-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-[(S)-[(1R)-2,3-dihydroxycyclohexyl]-hydroxymethyl]-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
• 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]1CCCC(O)C1O)NC(=O)[C@@H]2CCCl.C[C@@]12OC(=O)[C@]1([C@@H](O)[C@H]1CCCC3OC31)NC(=O)[C@@H]2CCCl
• InChI: InChI=1S/C15H22ClNO6.C15H20ClNO5.C15H20ClNO4/c1-14-8(5-6-16)12(21)17-15(14,13(22)23-14)11(20)7-3-2-4-9(18)10(7)19;1-14-8(5-6-16)12(19)17-15(14,13(20)22-14)11(18)7-3-2-4-9-10(7)21-9;1-14-10(7-8-16)12(19)17-15(14,13(20)21-14)11(18)9-5-3-2-4-6-9/h7-11,18-20H,2-6H2,1H3,(H,17,21);7-11,18H,2-6H2,1H3,(H,17,19);3,5,9-11,18H,2,4,6-8H2,1H3,(H,17,19)/t2*7-,8-,9?,10?,11-,14-,15-;9-,10+,11+,14+,15+/m001/s1
• InChIKey: AABDSIUUHKKYME-ABPYRODOSA-N
• XLogP: 0.78
• TPSA: 279.88 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.36
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1R)-2,3-dihydroxycyclohexyl]-hydroxymethyl]-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?

The IUPAC name of (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-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-[(S)-[(1R)-2,3-dihydroxycyclohexyl]-hydroxymethyl]-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 (CID 157049773) is (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-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-[(S)-[(1R)-2,3-dihydroxycyclohexyl]-hydroxymethyl]-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.

What is the SMILES notation for (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-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-[(S)-[(1R)-2,3-dihydroxycyclohexyl]-hydroxymethyl]-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?

The canonical SMILES for (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-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-[(S)-[(1R)-2,3-dihydroxycyclohexyl]-hydroxymethyl]-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 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]1CCCC(O)C1O)NC(=O)[C@@H]2CCCl.C[C@@]12OC(=O)[C@]1([C@@H](O)[C@H]1CCCC3OC31)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-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1R)-2,3-dihydroxycyclohexyl]-hydroxymethyl]-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?

The InChIKey is AABDSIUUHKKYME-ABPYRODOSA-N. The full InChI is InChI=1S/C15H22ClNO6.C15H20ClNO5.C15H20ClNO4/c1-14-8(5-6-16)12(21)17-15(14,13(22)23-14)11(20)7-3-2-4-9(18)10(7)19;1-14-8(5-6-16)12(19)17-15(14,13(20)22-14)11(18)7-3-2-4-9-10(7)21-9;1-14-10(7-8-16)12(19)17-15(14,13(20)21-14)11(18)9-5-3-2-4-6-9/h7-11,18-20H,2-6H2,1H3,(H,17,21);7-11,18H,2-6H2,1H3,(H,17,19);3,5,9-11,18H,2,4,6-8H2,1H3,(H,17,19)/t2*7-,8-,9?,10?,11-,14-,15-;9-,10+,11+,14+,15+/m001/s1.

What are the key properties of (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-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-[(S)-[(1R)-2,3-dihydroxycyclohexyl]-hydroxymethyl]-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?

(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-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-[(S)-[(1R)-2,3-dihydroxycyclohexyl]-hydroxymethyl]-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 has a molecular weight of 991.36 g/mol, XLogP of 0.78, 12 rotatable bonds, 8 hydrogen bond donors, and 15 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-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1R)-2,3-dihydroxycyclohexyl]-hydroxymethyl]-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 is sourced from PubChem (CID 157049773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).