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

C31H41Cl2NO7 — CID 159733302

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

(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-7-methylidene-6-oxa-2-azabicyclo[3.2.0]heptan-3-one;(1R,4S,5R)-4-(2-chloroethyl)-1-[cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-6-oxabicyclo[3.2.0]heptane-3,7-dione (PubChem CID 159733302) has the molecular formula C31H41Cl2NO7 and a molecular weight of 610.58 g/mol. Its IUPAC name is (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-7-methylidene-6-oxa-2-azabicyclo[3.2.0]heptan-3-one;(1R,4S,5R)-4-(2-chloroethyl)-1-[cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-6-oxabicyclo[3.2.0]heptane-3,7-dione.

Molecular Properties

• Compound Name: (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-7-methylidene-6-oxa-2-azabicyclo[3.2.0]heptan-3-one;(1R,4S,5R)-4-(2-chloroethyl)-1-[cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-6-oxabicyclo[3.2.0]heptane-3,7-dione
• PubChem CID: 159733302
• Molecular Formula: C31H41Cl2NO7
• Molecular Weight: 610.58 g/mol
• Exact Mass: 609.23
• IUPAC Name: (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-7-methylidene-6-oxa-2-azabicyclo[3.2.0]heptan-3-one;(1R,4S,5R)-4-(2-chloroethyl)-1-[cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-6-oxabicyclo[3.2.0]heptane-3,7-dione
• SMILES: C=C1O[C@H]2[C@@H](CCCl)C(=O)N[C@@]12[C@@H](O)C1C=CCCC1.C[C@]12OC(=O)[C@@]1(C(O)C1C=CCCC1)CC(=O)[C@H]2CCCl
• InChI: InChI=1S/C16H21ClO4.C15H20ClNO3/c1-15-11(7-8-17)12(18)9-16(15,14(20)21-15)13(19)10-5-3-2-4-6-10;1-9-15(12(18)10-5-3-2-4-6-10)13(20-9)11(7-8-16)14(19)17-15/h3,5,10-11,13,19H,2,4,6-9H2,1H3;3,5,10-13,18H,1-2,4,6-8H2,(H,17,19)/t10?,11-,13?,15-,16+;10?,11-,12+,13+,15-/m11/s1
• InChIKey: NBMYEEKEQXQRJM-FDMOPBQYSA-N
• XLogP: 3.95
• TPSA: 122.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.58
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-7-methylidene-6-oxa-2-azabicyclo[3.2.0]heptan-3-one;(1R,4S,5R)-4-(2-chloroethyl)-1-[cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-6-oxabicyclo[3.2.0]heptane-3,7-dione?

The IUPAC name of (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-7-methylidene-6-oxa-2-azabicyclo[3.2.0]heptan-3-one;(1R,4S,5R)-4-(2-chloroethyl)-1-[cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-6-oxabicyclo[3.2.0]heptane-3,7-dione (CID 159733302) is (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-7-methylidene-6-oxa-2-azabicyclo[3.2.0]heptan-3-one;(1R,4S,5R)-4-(2-chloroethyl)-1-[cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-6-oxabicyclo[3.2.0]heptane-3,7-dione.

What is the SMILES notation for (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-7-methylidene-6-oxa-2-azabicyclo[3.2.0]heptan-3-one;(1R,4S,5R)-4-(2-chloroethyl)-1-[cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-6-oxabicyclo[3.2.0]heptane-3,7-dione?

The canonical SMILES for (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-7-methylidene-6-oxa-2-azabicyclo[3.2.0]heptan-3-one;(1R,4S,5R)-4-(2-chloroethyl)-1-[cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-6-oxabicyclo[3.2.0]heptane-3,7-dione is C=C1O[C@H]2[C@@H](CCCl)C(=O)N[C@@]12[C@@H](O)C1C=CCCC1.C[C@]12OC(=O)[C@@]1(C(O)C1C=CCCC1)CC(=O)[C@H]2CCCl.

What is the InChIKey of (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-7-methylidene-6-oxa-2-azabicyclo[3.2.0]heptan-3-one;(1R,4S,5R)-4-(2-chloroethyl)-1-[cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-6-oxabicyclo[3.2.0]heptane-3,7-dione?

The InChIKey is NBMYEEKEQXQRJM-FDMOPBQYSA-N. The full InChI is InChI=1S/C16H21ClO4.C15H20ClNO3/c1-15-11(7-8-17)12(18)9-16(15,14(20)21-15)13(19)10-5-3-2-4-6-10;1-9-15(12(18)10-5-3-2-4-6-10)13(20-9)11(7-8-16)14(19)17-15/h3,5,10-11,13,19H,2,4,6-9H2,1H3;3,5,10-13,18H,1-2,4,6-8H2,(H,17,19)/t10?,11-,13?,15-,16+;10?,11-,12+,13+,15-/m11/s1.

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

(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-7-methylidene-6-oxa-2-azabicyclo[3.2.0]heptan-3-one;(1R,4S,5R)-4-(2-chloroethyl)-1-[cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-6-oxabicyclo[3.2.0]heptane-3,7-dione has a molecular weight of 610.58 g/mol, XLogP of 3.95, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-7-methylidene-6-oxa-2-azabicyclo[3.2.0]heptan-3-one;(1R,4S,5R)-4-(2-chloroethyl)-1-[cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-6-oxabicyclo[3.2.0]heptane-3,7-dione is sourced from PubChem (CID 159733302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).