(1S,4R,5S)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-5-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

C32H43Cl2NO7 — CID 162045101

About (1S,4R,5S)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-5-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

(1S,4R,5S)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-5-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 162045101) has the molecular formula C32H43Cl2NO7 and a molecular weight of 624.60 g/mol. Its IUPAC name is (1S,4R,5S)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-5-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: (1S,4R,5S)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-5-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: 162045101
• Molecular Formula: C32H43Cl2NO7
• Molecular Weight: 624.60 g/mol
• Exact Mass: 623.24
• IUPAC Name: (1S,4R,5S)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-5-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@@]2(C)[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/C16H22ClNO3.C16H21ClO4/c1-10-16(13(19)11-6-4-3-5-7-11)15(2,21-10)12(8-9-17)14(20)18-16;1-15-11(7-8-17)12(18)9-16(15,14(20)21-15)13(19)10-5-3-2-4-6-10/h4,6,11-13,19H,1,3,5,7-9H2,2H3,(H,18,20);3,5,10-11,13,19H,2,4,6-9H2,1H3/t11?,12-,13-,15-,16+;10?,11-,13?,15-,16+/m01/s1
• InChIKey: YXTZPSZYKKQSRL-SEXCQONSSA-N
• XLogP: 4.34
• TPSA: 122.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.60
LogP ≤ 5	4.34
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 (1S,4R,5S)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-5-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 (1S,4R,5S)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-5-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 162045101) is (1S,4R,5S)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-5-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 (1S,4R,5S)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-5-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 (1S,4R,5S)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-5-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@@]2(C)[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 (1S,4R,5S)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-5-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 YXTZPSZYKKQSRL-SEXCQONSSA-N. The full InChI is InChI=1S/C16H22ClNO3.C16H21ClO4/c1-10-16(13(19)11-6-4-3-5-7-11)15(2,21-10)12(8-9-17)14(20)18-16;1-15-11(7-8-17)12(18)9-16(15,14(20)21-15)13(19)10-5-3-2-4-6-10/h4,6,11-13,19H,1,3,5,7-9H2,2H3,(H,18,20);3,5,10-11,13,19H,2,4,6-9H2,1H3/t11?,12-,13-,15-,16+;10?,11-,13?,15-,16+/m01/s1.

What are the key properties of (1S,4R,5S)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-5-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?

(1S,4R,5S)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-5-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 624.60 g/mol, XLogP of 4.34, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,5S)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-5-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 162045101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).