(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

C36H60BCl2N2O11- — CID 157377248

IUPAC(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
SMILESC.C.C[C@@]12OC(=O)[C@]1([C@@H](O)[C@H]1CCCC(O)C1)NC(=O)[C@@H]2CCCl.C[C@@]12OC(=O)[C@]1([C@@H](O)[C@H]1CCCC3OC31)NC(=O)[C@@H]2CCCl.[BH3-]C1CCCO1
InChIInChI=1S/C15H20ClNO5.C15H22ClNO5.C4H10BO.2CH4/c1-14-8(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(5-6-16)12(20)17-15(14,13(21)22-14)11(19)8-3-2-4-9(18)7-8;5-4-2-1-3-6-4;;/h7-11,18H,2-6H2,1H3,(H,17,19);8-11,18-19H,2-7H2,1H3,(H,17,20);4H,1-3H2,5H3;2*1H4/q;;-1;;/t7-,8-,9?,10?,11-,14-,15-;8-,9?,10-,11-,14-,15-;;;/m00.../s1
InChIKeyBKLPTVMMEVDKEA-WERMAOCJSA-N
MW778.60 g/mol
LogP1.43
Rot. Bonds8

About (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

(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 (PubChem CID 157377248) has the molecular formula C36H60BCl2N2O11- and a molecular weight of 778.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID157377248
Molecular FormulaC36H60BCl2N2O11-
Molecular Weight778.60 g/mol
Exact Mass777.37
IUPAC Name(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
SMILESC.C.C[C@@]12OC(=O)[C@]1([C@@H](O)[C@H]1CCCC(O)C1)NC(=O)[C@@H]2CCCl.C[C@@]12OC(=O)[C@]1([C@@H](O)[C@H]1CCCC3OC31)NC(=O)[C@@H]2CCCl.[BH3-]C1CCCO1
InChIInChI=1S/C15H20ClNO5.C15H22ClNO5.C4H10BO.2CH4/c1-14-8(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(5-6-16)12(20)17-15(14,13(21)22-14)11(19)8-3-2-4-9(18)7-8;5-4-2-1-3-6-4;;/h7-11,18H,2-6H2,1H3,(H,17,19);8-11,18-19H,2-7H2,1H3,(H,17,20);4H,1-3H2,5H3;2*1H4/q;;-1;;/t7-,8-,9?,10?,11-,14-,15-;8-,9?,10-,11-,14-,15-;;;/m00.../s1
InChIKeyBKLPTVMMEVDKEA-WERMAOCJSA-N
XLogP1.43
TPSA193.25 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.60
LogP ≤ 51.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (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 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
CID 11174886
(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 11484304
(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-hydroxy-[(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 57797414
(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 58975281
(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-hydroxy-[(2R)-7-oxabicyclo[4.1.0]heptan-2-yl]methyl]-4,5-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 89227681
(1R,4R,5S)-4-(2-chloroethyl)-1-[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 89317764
(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-hydroxy-[(1R,2R)-7-oxabicyclo[4.1.0]heptan-2-yl]methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 89327894
(1R,4R,5S)-4-(2-chloroethyl)-1-[hydroxy-[(2R,6S)-7-oxabicyclo[4.1.0]heptan-2-yl]methyl]-4,5-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 143609596
(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
(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
CID 157480439
CID 157480439
(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1R)-3-chloro-2-hydroxycyclohexyl]-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;hydrochloride
CID 157577034

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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 157377248) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C.C.C[C@@]12OC(=O)[C@]1([C@@H](O)[C@H]1CCCC(O)C1)NC(=O)[C@@H]2CCCl.C[C@@]12OC(=O)[C@]1([C@@H](O)[C@H]1CCCC3OC31)NC(=O)[C@@H]2CCCl.[BH3-]C1CCCO1.
What is the InChIKey of (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?
The InChIKey is BKLPTVMMEVDKEA-WERMAOCJSA-N. The full InChI is InChI=1S/C15H20ClNO5.C15H22ClNO5.C4H10BO.2CH4/c1-14-8(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(5-6-16)12(20)17-15(14,13(21)22-14)11(19)8-3-2-4-9(18)7-8;5-4-2-1-3-6-4;;/h7-11,18H,2-6H2,1H3,(H,17,19);8-11,18-19H,2-7H2,1H3,(H,17,20);4H,1-3H2,5H3;2*1H4/q;;-1;;/t7-,8-,9?,10?,11-,14-,15-;8-,9?,10-,11-,14-,15-;;;/m00.../s1.
What are the key properties of (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?
(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 has a molecular weight of 778.60 g/mol, XLogP of 1.43, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 157377248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).