[(3R,4S,5S,6R)-4-[(2R,3R)-3-benzyl-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-(2-chloroacetyl)carbamate

C21H26ClNO6 — CID 6918503

IUPAC[(3R,4S,5S,6R)-4-[(2R,3R)-3-benzyl-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-(2-chloroacetyl)carbamate
SMILESCO[C@@H]1[C@H](OC(=O)NC(=O)CCl)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1Cc1ccccc1
InChIInChI=1S/C21H26ClNO6/c1-20(15(29-20)10-13-6-4-3-5-7-13)18-17(26-2)14(8-9-21(18)12-27-21)28-19(25)23-16(24)11-22/h3-7,14-15,17-18H,8-12H2,1-2H3,(H,23,24,25)/t14-,15-,17-,18-,20+,21+/m1/s1
InChIKeyDFXDPPVVUHQVSJ-JNBORBBOSA-N
MW423.89 g/mol
LogP2.44
Rot. Bonds6

About [(3R,4S,5S,6R)-4-[(2R,3R)-3-benzyl-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-(2-chloroacetyl)carbamate

[(3R,4S,5S,6R)-4-[(2R,3R)-3-benzyl-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-(2-chloroacetyl)carbamate (PubChem CID 6918503) has the molecular formula C21H26ClNO6 and a molecular weight of 423.89 g/mol. Its IUPAC name is [(3R,4S,5S,6R)-4-[(2R,3R)-3-benzyl-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-(2-chloroacetyl)carbamate.

Molecular Properties

Compound Name[(3R,4S,5S,6R)-4-[(2R,3R)-3-benzyl-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-(2-chloroacetyl)carbamate
PubChem CID6918503
Molecular FormulaC21H26ClNO6
Molecular Weight423.89 g/mol
Exact Mass423.14
IUPAC Name[(3R,4S,5S,6R)-4-[(2R,3R)-3-benzyl-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-(2-chloroacetyl)carbamate
SMILESCO[C@@H]1[C@H](OC(=O)NC(=O)CCl)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1Cc1ccccc1
InChIInChI=1S/C21H26ClNO6/c1-20(15(29-20)10-13-6-4-3-5-7-13)18-17(26-2)14(8-9-21(18)12-27-21)28-19(25)23-16(24)11-22/h3-7,14-15,17-18H,8-12H2,1-2H3,(H,23,24,25)/t14-,15-,17-,18-,20+,21+/m1/s1
InChIKeyDFXDPPVVUHQVSJ-JNBORBBOSA-N
XLogP2.44
TPSA89.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.89
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3R,4S,5S,6R)-4-[(2R,3R)-3-benzyl-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-(2-chloroacetyl)carbamate with MolForge

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Related Compounds

[(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(2-chloroacetyl)carbamate
CID 6517043
[4-(benzenesulfinylmethyl)-4-hydroxy-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-(2-chloroacetyl)carbamate
CID 19800988
[4-(benzenesulfonylmethyl)-4-hydroxy-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-(2-chloroacetyl)carbamate
CID 86746495
[(3R,5S,6R)-5-methoxy-4-[(2S)-1-methyl-2-(3-methylbut-2-enyl)cyclopropyl]-1-oxaspiro[2.5]octan-6-yl] N-(2-chloroacetyl)carbamate
CID 169150406
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-(2-aminoethylamino)acetyl]carbamate
CID 20872960
[4-hydroxy-4-(iodomethyl)-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-(2-chloroacetyl)carbamate
CID 19801101
[(1R,2S,3S,4R)-4-[(2-chloroacetyl)carbamoyloxy]-1-hydroxy-3-methoxy-2-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]methyl-dimethylsulfanium iodide
CID 10077164
[(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(4-oxohexanoyl)carbamate
CID 89440988
[(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(1R)-2-amino-2-oxo-1-phenylethyl]carbamate
CID 16734438
4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]benzoic acid
CID 138689978
[4-[(2-chloroacetyl)carbamoyloxy]-1-hydroxy-3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]methyl-bis(prop-2-enyl)sulfanium
CID 19801038
[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-phenylbutanoate
CID 162058349

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,6R)-4-[(2R,3R)-3-benzyl-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-(2-chloroacetyl)carbamate?
The IUPAC name of [(3R,4S,5S,6R)-4-[(2R,3R)-3-benzyl-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-(2-chloroacetyl)carbamate (CID 6918503) is [(3R,4S,5S,6R)-4-[(2R,3R)-3-benzyl-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-(2-chloroacetyl)carbamate.
What is the SMILES notation for [(3R,4S,5S,6R)-4-[(2R,3R)-3-benzyl-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-(2-chloroacetyl)carbamate?
The canonical SMILES for [(3R,4S,5S,6R)-4-[(2R,3R)-3-benzyl-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-(2-chloroacetyl)carbamate is CO[C@@H]1[C@H](OC(=O)NC(=O)CCl)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1Cc1ccccc1.
What is the InChIKey of [(3R,4S,5S,6R)-4-[(2R,3R)-3-benzyl-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-(2-chloroacetyl)carbamate?
The InChIKey is DFXDPPVVUHQVSJ-JNBORBBOSA-N. The full InChI is InChI=1S/C21H26ClNO6/c1-20(15(29-20)10-13-6-4-3-5-7-13)18-17(26-2)14(8-9-21(18)12-27-21)28-19(25)23-16(24)11-22/h3-7,14-15,17-18H,8-12H2,1-2H3,(H,23,24,25)/t14-,15-,17-,18-,20+,21+/m1/s1.
What are the key properties of [(3R,4S,5S,6R)-4-[(2R,3R)-3-benzyl-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-(2-chloroacetyl)carbamate?
[(3R,4S,5S,6R)-4-[(2R,3R)-3-benzyl-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-(2-chloroacetyl)carbamate has a molecular weight of 423.89 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S,6R)-4-[(2R,3R)-3-benzyl-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-(2-chloroacetyl)carbamate is sourced from PubChem (CID 6918503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).